(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate

C31H46O3 — CID 70933073

IUPAC(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
SMILESCCC1OC(CC)C2C3CC(C12)C1C2CC(C4C5CC(CC5C(=O)OC5(C)CCCCC5)C24)C31
InChIInChI=1S/C31H46O3/c1-4-22-28-20-14-21(29(28)23(5-2)33-22)27-19-13-18(26(20)27)24-15-11-16(25(19)24)17(12-15)30(32)34-31(3)9-7-6-8-10-31/h15-29H,4-14H2,1-3H3
InChIKeyCWPQFRXDGVIKTL-UHFFFAOYSA-N
MW466.71 g/mol
LogP6.49
Rot. Bonds4

About (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate

(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate (PubChem CID 70933073) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
PubChem CID70933073
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
SMILESCCC1OC(CC)C2C3CC(C12)C1C2CC(C4C5CC(CC5C(=O)OC5(C)CCCCC5)C24)C31
InChIInChI=1S/C31H46O3/c1-4-22-28-20-14-21(29(28)23(5-2)33-22)27-19-13-18(26(20)27)24-15-11-16(25(19)24)17(12-15)30(32)34-31(3)9-7-6-8-10-31/h15-29H,4-14H2,1-3H3
InChIKeyCWPQFRXDGVIKTL-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate 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 (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate (CID 70933073) is (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate is CCC1OC(CC)C2C3CC(C12)C1C2CC(C4C5CC(CC5C(=O)OC5(C)CCCCC5)C24)C31.
What is the InChIKey of (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate?
The InChIKey is CWPQFRXDGVIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3/c1-4-22-28-20-14-21(29(28)23(5-2)33-22)27-19-13-18(26(20)27)24-15-11-16(25(19)24)17(12-15)30(32)34-31(3)9-7-6-8-10-31/h15-29H,4-14H2,1-3H3.
What are the key properties of (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate?
(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate has a molecular weight of 466.71 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate is sourced from PubChem (CID 70933073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).