2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

C16H30O3 — CID 103019615

IUPAC2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCOC(C)(C)CCC1CC(C(C)C)CCC1C(=O)O
InChIInChI=1S/C16H30O3/c1-11(2)12-6-7-14(15(17)18)13(10-12)8-9-16(3,4)19-5/h11-14H,6-10H2,1-5H3,(H,17,18)
InChIKeyXAEHKQWRBQTEAL-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.96
Rot. Bonds6

About 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 103019615) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID103019615
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCOC(C)(C)CCC1CC(C(C)C)CCC1C(=O)O
InChIInChI=1S/C16H30O3/c1-11(2)12-6-7-14(15(17)18)13(10-12)8-9-16(3,4)19-5/h11-14H,6-10H2,1-5H3,(H,17,18)
InChIKeyXAEHKQWRBQTEAL-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexyl]-N-methylmethanamine
CID 103020146
4-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid
CID 81013437
2-(2-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020503
2-(cyclohexylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81021233
2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 103034525
2-(2-methylidenebutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81021482
2-(3,3-dimethylbutyl)cyclobutane-1-carboxylic acid
CID 81009340
2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-ol
CID 63459622
2-(3-hydroxy-3-methylbutyl)-4-propan-2-ylcyclohexan-1-ol
CID 79422840
2-[[(3-methoxy-3-methylbutyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103034722
2-(2-ethylhexyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020903
hydrogen peroxide;2-hydroperoxy-2,4,4-trimethylpentane;1-methyl-4-propan-2-ylcyclohexane
CID 21312408

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 103019615) is 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is COC(C)(C)CCC1CC(C(C)C)CCC1C(=O)O.
What is the InChIKey of 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is XAEHKQWRBQTEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-11(2)12-6-7-14(15(17)18)13(10-12)8-9-16(3,4)19-5/h11-14H,6-10H2,1-5H3,(H,17,18).
What are the key properties of 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 270.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 103019615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).