methyl 3-cycloheptyl-4-hydroxybutanoate

C12H22O3 — CID 105467921

IUPACmethyl 3-cycloheptyl-4-hydroxybutanoate
SMILESCOC(=O)CC(CO)C1CCCCCC1
InChIInChI=1S/C12H22O3/c1-15-12(14)8-11(9-13)10-6-4-2-3-5-7-10/h10-11,13H,2-9H2,1H3
InChIKeyJCCMTYZNDUZYKF-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-cycloheptyl-4-hydroxybutanoate

methyl 3-cycloheptyl-4-hydroxybutanoate (PubChem CID 105467921) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 3-cycloheptyl-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-cycloheptyl-4-hydroxybutanoate
PubChem CID105467921
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 3-cycloheptyl-4-hydroxybutanoate
SMILESCOC(=O)CC(CO)C1CCCCCC1
InChIInChI=1S/C12H22O3/c1-15-12(14)8-11(9-13)10-6-4-2-3-5-7-10/h10-11,13H,2-9H2,1H3
InChIKeyJCCMTYZNDUZYKF-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-cycloheptyl-4-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-cycloheptyl-4-hydroxybutanoate?
The IUPAC name of methyl 3-cycloheptyl-4-hydroxybutanoate (CID 105467921) is methyl 3-cycloheptyl-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-cycloheptyl-4-hydroxybutanoate?
The canonical SMILES for methyl 3-cycloheptyl-4-hydroxybutanoate is COC(=O)CC(CO)C1CCCCCC1.
What is the InChIKey of methyl 3-cycloheptyl-4-hydroxybutanoate?
The InChIKey is JCCMTYZNDUZYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-15-12(14)8-11(9-13)10-6-4-2-3-5-7-10/h10-11,13H,2-9H2,1H3.
What are the key properties of methyl 3-cycloheptyl-4-hydroxybutanoate?
methyl 3-cycloheptyl-4-hydroxybutanoate has a molecular weight of 214.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cycloheptyl-4-hydroxybutanoate is sourced from PubChem (CID 105467921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).