1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid

C12H22O2 — CID 79424984

IUPAC1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid
SMILESCCC(C)C1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H22O2/c1-4-10(3)12(11(13)14)7-5-9(2)6-8-12/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyHORDHCJPAYAXSA-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.31
Rot. Bonds3

About 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid

1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid (PubChem CID 79424984) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid
PubChem CID79424984
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid
SMILESCCC(C)C1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H22O2/c1-4-10(3)12(11(13)14)7-5-9(2)6-8-12/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyHORDHCJPAYAXSA-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid (CID 79424984) is 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid is CCC(C)C1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is HORDHCJPAYAXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-10(3)12(11(13)14)7-5-9(2)6-8-12/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid?
1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 198.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79424984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).