1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid

C12H18O3 — CID 86224058

IUPAC1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid
SMILESCCC1C=CC(CC)(C(=O)O)C=C1OC
InChIInChI=1S/C12H18O3/c1-4-9-6-7-12(5-2,11(13)14)8-10(9)15-3/h6-9H,4-5H2,1-3H3,(H,13,14)
InChIKeyBNTWPNGFHNXOPK-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.59
Rot. Bonds4

About 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid

1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 86224058) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid
PubChem CID86224058
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid
SMILESCCC1C=CC(CC)(C(=O)O)C=C1OC
InChIInChI=1S/C12H18O3/c1-4-9-6-7-12(5-2,11(13)14)8-10(9)15-3/h6-9H,4-5H2,1-3H3,(H,13,14)
InChIKeyBNTWPNGFHNXOPK-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic 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

2,5-Cyclohexadiene-1-carboxylic acid, 1-ethyl-3,5-dimethoxy-
CID 11218103
1,4-Diethyl-3,5-dimethoxy-2,5-cyclohexadiene-1-carboxylic acid
CID 14873868
methyl 1-[(E)-but-2-enyl]cyclohexa-2,5-diene-1-carboxylate
CID 44195395
3,5-Dimethoxy-1,4-dipropylcyclohexa-2,5-diene-1-carboxylic acid
CID 86224040
3,5-Dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid
CID 86224050
1,4-Diethylcyclohexa-2,5-diene-1-carboxylic acid
CID 86224052
1,4-Diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid
CID 86224060
3,5-Dimethoxy-1,4-di(propan-2-yl)cyclohexa-2,5-diene-1-carboxylic acid
CID 101387932
methyl (1R)-2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate
CID 134941338
Methyl 2-methoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1-carboxylate
CID 177853467
Methyl 1,4-diethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylate
CID 337057
Methyl 2-methoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylate
CID 13466681

Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid (CID 86224058) is 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid is CCC1C=CC(CC)(C(=O)O)C=C1OC.
What is the InChIKey of 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is BNTWPNGFHNXOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-9-6-7-12(5-2,11(13)14)8-10(9)15-3/h6-9H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid?
1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 86224058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).