1-butyl-4-methylcyclohexane-1-carboxylic acid

C12H22O2 — CID 65395323

IUPAC1-butyl-4-methylcyclohexane-1-carboxylic acid
SMILESCCCCC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H22O2/c1-3-4-7-12(11(13)14)8-5-10(2)6-9-12/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyHVRPPOIQVWPTEE-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds4

About 1-butyl-4-methylcyclohexane-1-carboxylic acid

1-butyl-4-methylcyclohexane-1-carboxylic acid (PubChem CID 65395323) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-butyl-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4-methylcyclohexane-1-carboxylic acid
PubChem CID65395323
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-butyl-4-methylcyclohexane-1-carboxylic acid
SMILESCCCCC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H22O2/c1-3-4-7-12(11(13)14)8-5-10(2)6-9-12/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyHVRPPOIQVWPTEE-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-pentyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425689
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid
CID 65401094
1-(2-ethylbutyl)-4-methylcyclohexane-1-carboxylic acid
CID 82935062
1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
CID 79428368
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
1,1-dibutyl-4-methylcyclohexane
CID 147112544

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-butyl-4-methylcyclohexane-1-carboxylic acid (CID 65395323) is 1-butyl-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-butyl-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-butyl-4-methylcyclohexane-1-carboxylic acid is CCCCC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-butyl-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is HVRPPOIQVWPTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-7-12(11(13)14)8-5-10(2)6-9-12/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 1-butyl-4-methylcyclohexane-1-carboxylic acid?
1-butyl-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 198.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65395323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).