1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid

C14H22O2 — CID 23138091

IUPAC1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)=CCC1=C(C)CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H22O2/c1-10(2)5-6-12-9-14(4,13(15)16)8-7-11(12)3/h5H,6-9H2,1-4H3,(H,15,16)
InChIKeyHVCGZVIVAKMTSX-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.93
Rot. Bonds3

About 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid

1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 23138091) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID23138091
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)=CCC1=C(C)CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H22O2/c1-10(2)5-6-12-9-14(4,13(15)16)8-7-11(12)3/h5H,6-9H2,1-4H3,(H,15,16)
InChIKeyHVCGZVIVAKMTSX-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid
CID 130705827
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
1,4-dimethyl-5-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
CID 23138081
3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 63137109
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
4-methyl-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 14806091
4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 79428838
2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde
CID 118393078
5-methoxy-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 21350616
(2R)-2-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol
CID 135296629
4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
CID 4227726
3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256815

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid (CID 23138091) is 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid is CC(C)=CCC1=C(C)CCC(C)(C(=O)O)C1.
What is the InChIKey of 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HVCGZVIVAKMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)5-6-12-9-14(4,13(15)16)8-7-11(12)3/h5H,6-9H2,1-4H3,(H,15,16).
What are the key properties of 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid?
1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 23138091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).