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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 169
- Core Entity Id
- 1667
- Source Entity Count
- 1
- Preferred Name
- 2,3,3-trimethyl-1,4-pentadiene
- Name En
- Pubchem Id
- 136569
- Smiles Canonical
- CC(=C)C(C)(C)C=C
- Molecular Formula
- C8H14
- Molecular Weight
- 110.2000
- Inchikey
- OXYDHUPSYIQGAP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14/c1-6-8(4,5)7(2)3/h6H,1-2H2,3-5H3
- Isomeric Smiles
- CC(=C)C(C)(C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 2.7747
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2, 3 , 3-trimethyl-1 , 4-pentadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,3-Trimethyl-1,4-pentadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,3-trimethyl-1,4-pentadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3,3-trimethyl-1,4-pentadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1, 2,3,3-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1, 2,3,3-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Pentadiene, 2,3,3-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Pentadiene, 2,3,3-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,3-trimethylpenta-1,4-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,3-trimethylpenta-1,4-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Trimethyl-1,4-pentadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Trimethyl-1,4-pentadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
756-02-5
Role
alias
Source
HERB_v2
Preferred
No
Name
756-02-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00148996
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00148996
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40226505
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40226505
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 157574
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC157574
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2, 3 , 3-trimethyl-1 , 4-pentadiene1, 2,3,3-trimethyl-1,4-Pentadiene, 2,3,3-trimethyl-2,3,3-trimethylpenta-1,4-diene2,3-Trimethyl-1,4-pentadiene756-02-5DTXCID00148996DTXSID40226505NSC 157574NSC157574
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003846
Npass
NPC299001
Tcmid
40712
Pub Chem
136569
Tcmbank
TCMBANKIN032285
Etcm Ingredient
2,3,3-Trimethyl-1,4-pentadiene
Itcmdb Generated
ITX-INGREDIENT-003479F092D9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H14/c1-6-8(4,5)7(2)3/h6H,1-2H2,3-5H3
Mol Wt
110.2
Smiles
CC(=C)C(C)(C)C=C
Mol Log P
2.774700000000001
In Ch Ikey
OXYDHUPSYIQGAP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.479
Num Hacceptors
0
Isomeric Smiles
CC(=C)C(C)(C)C=C
Canonical Smiles
CC(=C)C(C)(C)C=C
Herb Alias Names
756-02-51,4-Pentadiene, 2,3,3-trimethyl-DTXSID40226505NSC 1575742,3,3-trimethylpenta-1,4-dieneNSC1575741, 2,3,3-trimethyl-2,3-Trimethyl-1,4-pentadieneDTXCID00148996
Molecular Weight
110.110
Molecular Weight
110.2 g/mol
Molecular Formula
C8H14
Molecular Formula
C8H14
Molecular Formula
C8H14
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.126
Quantitative Estimate Of Drug Likeness（Qed）
0.479