Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 652
- Core Entity Id
- 3918
- Source Entity Count
- 1
- Preferred Name
- 2,4,4,6-tetramethylhept-2-ene
- Name En
- Pubchem Id
- 566184
- Smiles Canonical
- CC(C)CC(C)(C)C=C(C)C
- Molecular Formula
- C11H22
- Molecular Weight
- 154.2970
- Inchikey
- JVBUFRVMYHEXRB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H22/c1-9(2)7-11(5,6)8-10(3)4/h7,10H,8H2,1-6H3
- Isomeric Smiles
- CC(C)CC(C)(C)C=C(C)C
- Cas Id
- Ob Score
- 26.6170
- Mol Logp
- 4.0249
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,4,6-Tetramethylhept-2-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4,4,6-Tetramethylhept-2-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,4,6-tetramethylhept-2-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4,4,6-tetramethylhept-2-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,4,6-tetramethylhept-2-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4,4,6-tetramethylhept-2-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,4,6-Tetramethyl-2-heptene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,4,6-Tetramethyl-2-heptene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,4,6-Tetramethyl-2-heptene
Role
alias
Source
TCMBank
Preferred
No
Name
Hept-2-ene, 2,4,4,6-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hept-2-ene, 2,4,4,6-tetramethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Hept-2-ene, 2,4,4,6-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
JVBUFRVMYHEXRB-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JVBUFRVMYHEXRB-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,4,6-Tetramethyl-2-hepteneHept-2-ene, 2,4,4,6-tetramethyl-JVBUFRVMYHEXRB-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004209
Tcmsp
MOL000866
Sym Map
SMIT03375
Pub Chem
566184
Tcmbank
TCMBANKIN018741
Etcm Ingredient
2,4,4,6-tetramethylhept-2-ene
Itcmdb Generated
ITX-INGREDIENT-4B07D0E476A9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H22/c1-9(2)7-11(5,6)8-10(3)4/h7,10H,8H2,1-6H3
Mol Wt
154.297
Smiles
CC(C)CC(C)(C)C=C(C)C
Mol Log P
4.024900000000003
Version
v1,v2
In Ch Ikey
JVBUFRVMYHEXRB-UHFFFAOYSA-N
Ob Score
26.61726.6170548826.617055
Suppress
0
Num Hdonors
0
Drug Likeness
0.538
Num Hacceptors
0
Isomeric Smiles
CC(C)CC(C)(C)C=C(C)C
Molecule Weight
154.33
Canonical Smiles
CC(C)CC(C)(C)C=C(C)C
Herb Alias Names
2,4,4,6-Tetramethyl-2-hepteneJVBUFRVMYHEXRB-UHFFFAOYSA-N2,4,4,6-Tetramethyl-2-heptene #Hept-2-ene, 2,4,4,6-tetramethyl-
Molecular Weight
154.170
Molecular Weight
154.29 g/mol
Molecular Formula
C11H22
Molecular Formula
C11H22
Molecular Formula
C11H22
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.538