Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6241
- Core Entity Id
- 10119
- Source Entity Count
- 1
- Preferred Name
- 4-nonyne
- Name En
- Pubchem Id
- 140650
- Smiles Canonical
- CCCCC#CCCC
- Molecular Formula
- C9H16
- Molecular Weight
- 124.2270
- Inchikey
- RAYTXPDVKZFUEI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3
- Isomeric Smiles
- CCCCC#CCCC
- Cas Id
- Ob Score
- Mol Logp
- 2.9801
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-nonyne
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-nonyne
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-nonyne
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20184-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
20184-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-C9H16
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-C9H16
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015842884
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015842884
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylpropylacetylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylpropylacetylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID6096506
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID6096506
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20174015
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20174015
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00041650
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00041650
Role
alias
Source
itcmdb_public
Preferred
No
Name
N0378
Role
alias
Source
HERB_v2
Preferred
No
Name
N0378
Role
alias
Source
itcmdb_public
Preferred
No
Name
non-4-yne
Role
alias
Source
HERB_v2
Preferred
No
Name
non-4-yne
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20184-91-24-C9H16AKOS015842884ButylpropylacetyleneDTXCID6096506DTXSID20174015MFCD00041650N0378non-4-yne
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010731
Npass
NPC217867
Tcmid
37212
Pub Chem
140650
Tcmbank
TCMBANKIN007757
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3
Mol Wt
124.227
Smiles
CCCCC#CCCC
Mol Log P
2.980100000000002
In Ch Ikey
RAYTXPDVKZFUEI-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.401
Num Hacceptors
0
Isomeric Smiles
CCCCC#CCCC
Canonical Smiles
CCCCC#CCCC
Herb Alias Names
20184-91-2non-4-yne4-C9H16DTXSID20174015ButylpropylacetyleneMFCD00041650DTXCID6096506AKOS015842884N0378
Molecular Weight
124.22 g/mol
Molecular Formula
C9H16
Molecular Formula
C9H16
Num Rotatable Bonds
3