1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid

C14H24O2 — CID 67990675

IUPAC1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
SMILESCC(C)=CCC1C(C)CCCC1(C)C(=O)O
InChIInChI=1S/C14H24O2/c1-10(2)7-8-12-11(3)6-5-9-14(12,4)13(15)16/h7,11-12H,5-6,8-9H2,1-4H3,(H,15,16)
InChIKeyTYSXCPACKAFASK-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.87
Rot. Bonds3

About 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid

1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid (PubChem CID 67990675) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
PubChem CID67990675
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
SMILESCC(C)=CCC1C(C)CCCC1(C)C(=O)O
InChIInChI=1S/C14H24O2/c1-10(2)7-8-12-11(3)6-5-9-14(12,4)13(15)16/h7,11-12H,5-6,8-9H2,1-4H3,(H,15,16)
InChIKeyTYSXCPACKAFASK-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.87
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 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid (CID 67990675) is 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid is CC(C)=CCC1C(C)CCCC1(C)C(=O)O.
What is the InChIKey of 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid?
The InChIKey is TYSXCPACKAFASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)7-8-12-11(3)6-5-9-14(12,4)13(15)16/h7,11-12H,5-6,8-9H2,1-4H3,(H,15,16).
What are the key properties of 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid?
1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid has a molecular weight of 224.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67990675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).