(E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C14H18O3 — CID 172686091

IUPAC(E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCCC=CC1(C)C=C(O)C=CC1/C=C/C(=O)O
InChIInChI=1S/C14H18O3/c1-3-4-9-14(2)10-12(15)7-5-11(14)6-8-13(16)17/h4-11,15H,3H2,1-2H3,(H,16,17)/b8-6+,9-4?
InChIKeyBBCDLMSAKCLTCP-OGEONMARSA-N
MW234.29 g/mol
LogP3.23
Rot. Bonds4

About (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid

(E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 172686091) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID172686091
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCCC=CC1(C)C=C(O)C=CC1/C=C/C(=O)O
InChIInChI=1S/C14H18O3/c1-3-4-9-14(2)10-12(15)7-5-11(14)6-8-13(16)17/h4-11,15H,3H2,1-2H3,(H,16,17)/b8-6+,9-4?
InChIKeyBBCDLMSAKCLTCP-OGEONMARSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[6-methyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid
CID 66701983
(E)-pent-2-enoic acid
CID 638122
pent-2-enoic acid;hydrochloride
CID 156883966
5-but-1-enyl-1-(5-but-1-enyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)sulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141014675
(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 67321133
acetic acid;(Z)-hex-3-ene
CID 87142970
deca-2,4,7-trienoic acid
CID 54400863
carbamic acid;(Z)-hex-3-ene
CID 158256779
carbamic acid;hex-3-ene
CID 175321124
(E)-but-2-enedioic acid;ethanamine
CID 173189224
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
(Z)-3-(2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 154493247

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 172686091) is (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid is CCC=CC1(C)C=C(O)C=CC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is BBCDLMSAKCLTCP-OGEONMARSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-9-14(2)10-12(15)7-5-11(14)6-8-13(16)17/h4-11,15H,3H2,1-2H3,(H,16,17)/b8-6+,9-4?.
What are the key properties of (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
(E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-but-1-enyl-4-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 172686091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).