3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate

C11H18O3 — CID 23524861

IUPAC3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate
SMILESCC1CC=CCC1C(=O)OCCCO
InChIInChI=1S/C11H18O3/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,9-10,12H,4-8H2,1H3
InChIKeyXJWFDTLZOMJCSR-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.51
Rot. Bonds4

About 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate

3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 23524861) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate
PubChem CID23524861
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate
SMILESCC1CC=CCC1C(=O)OCCCO
InChIInChI=1S/C11H18O3/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,9-10,12H,4-8H2,1H3
InChIKeyXJWFDTLZOMJCSR-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate
CID 6067572
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate (CID 23524861) is 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate is CC1CC=CCC1C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is XJWFDTLZOMJCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,9-10,12H,4-8H2,1H3.
What are the key properties of 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate?
3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 23524861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).