Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12146
- Core Entity Id
- 16670
- Source Entity Count
- 1
- Preferred Name
- Benzene,[1-(2-propenyloxy)-3-butenyl]
- Name En
- Pubchem Id
- 535320
- Smiles Canonical
- C=CCC(C1=CC=CC=C1)OCC=C
- Molecular Formula
- C13H16O
- Molecular Weight
- 188.2700
- Inchikey
- VQJJJPBNIXFEFB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H16O/c1-3-8-13(14-11-4-2)12-9-6-5-7-10-12/h3-7,9-10,13H,1-2,8,11H2
- Isomeric Smiles
- C=CCC(C1=CC=CC=C1)OCC=C
- Cas Id
- Ob Score
- Mol Logp
- 3.5064
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzene,[1-(2-propenyloxy)-3-butenyl]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzene,[1-(2-propenyloxy)-3-butenyl]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzene,[1-(2-propenyloxy)-3-butenyl]
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1-ALLYLOXY-BUT-3-ENYL)-BENZENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1-ALLYLOXY-BUT-3-ENYL)-BENZENE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-prop-2-enoxybut-3-enylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-prop-2-enoxybut-3-enylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
98088-48-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
98088-48-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006289346
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006289346
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20336671
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20336671
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7760225
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7760225
Role
alias
Source
HERB_v2
Preferred
No
Name
VQJJJPBNIXFEFB-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
VQJJJPBNIXFEFB-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(2-propen-1-yloxy)-3-buten-1-yl]Benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(2-propen-1-yloxy)-3-buten-1-yl]Benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1-(Allyloxy)-3-butenyl]benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(Allyloxy)-3-butenyl]benzene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1-ALLYLOXY-BUT-3-ENYL)-BENZENE1-prop-2-enoxybut-3-enylbenzene98088-48-3AKOS006289346DTXSID20336671SCHEMBL7760225VQJJJPBNIXFEFB-UHFFFAOYSA-N[1-(2-propen-1-yloxy)-3-buten-1-yl]Benzene[1-(Allyloxy)-3-butenyl]benzene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017741
Npass
NPC223245
Tcmid
40804
Pub Chem
535320
Tcmbank
TCMBANKIN024704
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H16O/c1-3-8-13(14-11-4-2)12-9-6-5-7-10-12/h3-7,9-10,13H,1-2,8,11H2
Mol Wt
188.27
Smiles
C=CCC(C1=CC=CC=C1)OCC=C
Mol Log P
3.506400000000002
In Ch Ikey
VQJJJPBNIXFEFB-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.621
Num Hacceptors
1
Isomeric Smiles
C=CCC(C1=CC=CC=C1)OCC=C
Canonical Smiles
C=CCC(C1=CC=CC=C1)OCC=C
Herb Alias Names
98088-48-3[1-(2-propen-1-yloxy)-3-buten-1-yl]Benzene1-prop-2-enoxybut-3-enylbenzene(1-ALLYLOXY-BUT-3-ENYL)-BENZENE[1-(Allyloxy)-3-butenyl]benzeneSCHEMBL7760225DTXSID20336671VQJJJPBNIXFEFB-UHFFFAOYSA-N[1-(Allyloxy)-3-butenyl]benzene #AKOS006289346
Molecular Weight
188.26 g/mol
Molecular Formula
C13H16O
Molecular Formula
C13H16O
Num Rotatable Bonds
6