1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid

C14H26O2 — CID 65393866

IUPAC1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(CCC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C14H26O2/c1-11-6-5-7-14(10-11,12(15)16)9-8-13(2,3)4/h11H,5-10H2,1-4H3,(H,15,16)
InChIKeyIFELTAFQVNEWSC-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.09
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid

1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 65393866) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid
PubChem CID65393866
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(CCC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C14H26O2/c1-11-6-5-7-14(10-11,12(15)16)9-8-13(2,3)4/h11H,5-10H2,1-4H3,(H,15,16)
InChIKeyIFELTAFQVNEWSC-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid
CID 114193199
1-[2-(3-methoxypropoxy)ethyl]-3-methylcyclohexane-1-carboxylic acid
CID 103184870
1-[(1-hydroxycyclohexyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 79426055
3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79425636
3-methyl-1-[3-(oxolan-2-yl)propyl]cyclohexane-1-carboxylic acid
CID 65395527
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
(Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one
CID 166917675
1-(3-methoxy-3-methylbutyl)cyclopentane-1-carboxylic acid
CID 103017563
3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid
CID 65401103
1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid
CID 65401094

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid (CID 65393866) is 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(CCC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is IFELTAFQVNEWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-11-6-5-7-14(10-11,12(15)16)9-8-13(2,3)4/h11H,5-10H2,1-4H3,(H,15,16).
What are the key properties of 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid?
1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 226.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65393866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).