2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid

C14H22O2 — CID 67765219

IUPAC2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid
SMILESCC=CCC1C(C)C=CC(C)C1CC(=O)O
InChIInChI=1S/C14H22O2/c1-4-5-6-12-10(2)7-8-11(3)13(12)9-14(15)16/h4-5,7-8,10-13H,6,9H2,1-3H3,(H,15,16)
InChIKeyVRXHWCCRNRKCHB-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.50
Rot. Bonds4

About 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid

2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid (PubChem CID 67765219) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid
PubChem CID67765219
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid
SMILESCC=CCC1C(C)C=CC(C)C1CC(=O)O
InChIInChI=1S/C14H22O2/c1-4-5-6-12-10(2)7-8-11(3)13(12)9-14(15)16/h4-5,7-8,10-13H,6,9H2,1-3H3,(H,15,16)
InChIKeyVRXHWCCRNRKCHB-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.50
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

Citronellic acid
CID 10402
3-Cyclohexene-1-carboxylic acid
CID 20903
(6E)-8-Methyl-6-nonenoic acid
CID 5365959
Cyclocarboxypropyloleic acid
CID 105841
6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
(R)-(+)-citronellic acid
CID 6999957
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetic acid
CID 117235
(5Z,9Z)-14-Methyl-5,9-pentadecadienoic acid
CID 10106262
1-Methylcyclohex-3-ene-1-carboxylic acid
CID 86046
2-Cyclopentene-1-acetic acid
CID 96216
(4Z)-cyclooct-4-ene-1-carboxylic acid
CID 5382865
(R)-Cyclohex-3-enecarboxylic acid
CID 736697

Frequently Asked Questions

What is the IUPAC name of 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The IUPAC name of 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid (CID 67765219) is 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid.
What is the SMILES notation for 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The canonical SMILES for 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid is CC=CCC1C(C)C=CC(C)C1CC(=O)O.
What is the InChIKey of 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The InChIKey is VRXHWCCRNRKCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-12-10(2)7-8-11(3)13(12)9-14(15)16/h4-5,7-8,10-13H,6,9H2,1-3H3,(H,15,16).
What are the key properties of 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid?
2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid has a molecular weight of 222.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-but-2-enyl-2,5-dimethylcyclohex-3-en-1-yl)acetic acid is sourced from PubChem (CID 67765219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).