1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid

C15H28O2 — CID 56985098

IUPAC1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid
SMILESCC(C)CCC(C)C1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H28O2/c1-12(2)8-9-13(3)15(14(16)17)10-6-4-5-7-11-15/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyLCVYKDUNUPJVIX-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.48
Rot. Bonds5

About 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid

1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid (PubChem CID 56985098) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid
PubChem CID56985098
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid
SMILESCC(C)CCC(C)C1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H28O2/c1-12(2)8-9-13(3)15(14(16)17)10-6-4-5-7-11-15/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyLCVYKDUNUPJVIX-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
CID 114988579
4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid
CID 107889004
1-[methyl(2-methylpropyl)amino]cycloheptane-1-carboxylic acid
CID 82238519
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
2-methyl-1-(5-methylhexan-2-yl)piperidine-2-carboxylic acid
CID 104599300
1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69152019
3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid
CID 130502968
2-[1-(3-methylbutyl)cycloheptyl]prop-2-enoic acid
CID 141276090
4-methyl-1-(2-methyloxan-2-yl)pentan-1-one
CID 80685770
1-(4,4-difluorobut-3-en-2-yl)cyclopentane-1-carboxylic acid
CID 22660225
1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid
CID 79424984

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid (CID 56985098) is 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid is CC(C)CCC(C)C1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid?
The InChIKey is LCVYKDUNUPJVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-12(2)8-9-13(3)15(14(16)17)10-6-4-5-7-11-15/h12-13H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid?
1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid has a molecular weight of 240.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 56985098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).