1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid

C15H28O3 — CID 103017597

IUPAC1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOC(C)(C)CCC1(C(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C15H28O3/c1-13(2)6-9-15(10-7-13,12(16)17)11-8-14(3,4)18-5/h6-11H2,1-5H3,(H,16,17)
InChIKeyYUPJBRNAWZRDBI-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.86
Rot. Bonds5

About 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid

1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 103017597) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID103017597
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOC(C)(C)CCC1(C(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C15H28O3/c1-13(2)6-9-15(10-7-13,12(16)17)11-8-14(3,4)18-5/h6-11H2,1-5H3,(H,16,17)
InChIKeyYUPJBRNAWZRDBI-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methoxy-3-methylbutyl)cyclopentane-1-carboxylic acid
CID 103017563
1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428551
1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 65390385
1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
CID 66023970
2-cyclopropyl-3-(3-methoxy-3-methylbutyl)oxolane-3-carboxylic acid
CID 103034811
1-[3-(2-methoxyethoxy)propyl]cyclopropane-1-carboxylic acid
CID 103410994
2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103017588
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814
1-[(1-hydroxycyclopentyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79429318
4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 79428838
[3-(3-methoxy-3-methylbutyl)oxolan-3-yl]methanol
CID 103017983

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 103017597) is 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid is COC(C)(C)CCC1(C(=O)O)CCC(C)(C)CC1.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is YUPJBRNAWZRDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-13(2)6-9-15(10-7-13,12(16)17)11-8-14(3,4)18-5/h6-11H2,1-5H3,(H,16,17).
What are the key properties of 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 256.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 103017597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).