ITCMDBv1
IngredientID 17726

(e)-2-methyl-2-butenoic acid 2-[2-(hydroxymethyl)oxiranyl]-5-methylphenyl ester

C15H18O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17726
Core Entity Id
22875
Source Entity Count
1
Preferred Name
(e)-2-methyl-2-butenoic acid 2-[2-(hydroxymethyl)oxiranyl]-5-methylphenyl ester
Name En
Pubchem Id
15512552
Smiles Canonical
CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C2(CO2)CO
Molecular Formula
C15H18O4
Molecular Weight
262.3050
Inchikey
CQXZARCGOSILEP-NYYWCZLTSA-N
Inchi
InChI=1S/C15H18O4/c1-4-11(3)14(17)19-13-7-10(2)5-6-12(13)15(8-16)9-18-15/h4-7,16H,8-9H2,1-3H3/b11-4+
Isomeric Smiles
C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C2(CO2)CO
Cas Id
Ob Score
Mol Logp
2.0844
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.3900
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(E)-2-Methyl-2-Butenoic Acid 2-[2-(Hydroxymethyl)Oxiranyl]-5-Methylphenyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-2-Methyl-2-Butenoic Acid 2-[2-(Hydroxymethyl)Oxiranyl]-5-Methylphenyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-2-Methyl-2-butenoic acid 2-[2-(hydroxymethyl)oxiranyl]-5-methylphenyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-2-methyl-2-butenoic acid 2-[2-(hydroxymethyl)oxiranyl]-5-methylphenyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-2-methyl-2-butenoic acid 2-[2-(hydroxymethyl)oxiranyl]-5-methylphenyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024647
Tcmid
7145
Sym Map
SMIT19967
Pub Chem
15512552
Tcmbank
TCMBANKIN024274
Itcmdb Generated
ITX-INGREDIENT-FD96F7BD3E25

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H18O4/c1-4-11(3)14(17)19-13-7-10(2)5-6-12(13)15(8-16)9-18-15/h4-7,16H,8-9H2,1-3H3/b11-4+
Mol Wt
262.3049999999999
Smiles
CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C2(CO2)CO
Mol Log P
2.08442
Version
v2
In Ch Ikey
CQXZARCGOSILEP-NYYWCZLTSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.39
Num Hacceptors
4
Isomeric Smiles
C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C2(CO2)CO
Canonical Smiles
CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C2(CO2)CO
Molecular Weight
262.3 g/mol
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
4