6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C14H18O2 — CID 135331838

IUPAC6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C2=CCCCC2)C=CC=CC1C(=O)O
InChIInChI=1S/C14H18O2/c1-14(11-7-3-2-4-8-11)10-6-5-9-12(14)13(15)16/h5-7,9-10,12H,2-4,8H2,1H3,(H,15,16)
InChIKeyFCDODDWLAANVBK-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.32
Rot. Bonds2

About 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 135331838) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID135331838
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C2=CCCCC2)C=CC=CC1C(=O)O
InChIInChI=1S/C14H18O2/c1-14(11-7-3-2-4-8-11)10-6-5-9-12(14)13(15)16/h5-7,9-10,12H,2-4,8H2,1H3,(H,15,16)
InChIKeyFCDODDWLAANVBK-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 135331838) is 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C2=CCCCC2)C=CC=CC1C(=O)O.
What is the InChIKey of 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FCDODDWLAANVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(11-7-3-2-4-8-11)10-6-5-9-12(14)13(15)16/h5-7,9-10,12H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 135331838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).