4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid

C12H22O4 — CID 114451192

IUPAC4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
SMILESCC(C)(O)CCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O4/c1-12(2,15)7-8-16-10-5-3-9(4-6-10)11(13)14/h9-10,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyPMOKLPMEDQYHSU-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.81
Rot. Bonds5

About 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid

4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid (PubChem CID 114451192) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
PubChem CID114451192
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
SMILESCC(C)(O)CCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O4/c1-12(2,15)7-8-16-10-5-3-9(4-6-10)11(13)14/h9-10,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyPMOKLPMEDQYHSU-UHFFFAOYSA-N
XLogP1.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid (CID 114451192) is 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid is CC(C)(O)CCOC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid?
The InChIKey is PMOKLPMEDQYHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-12(2,15)7-8-16-10-5-3-9(4-6-10)11(13)14/h9-10,15H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid?
4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid has a molecular weight of 230.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).