4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate

C19H32O4 — CID 91704261

IUPAC4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C19H32O4/c1-4-5-6-10-16(3)23-19(21)13-12-18(20)22-14-17-11-8-7-9-15(17)2/h16H,4-14H2,1-3H3
InChIKeySCAYWPZKXOXFEK-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.71
Rot. Bonds10

About 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate

4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate (PubChem CID 91704261) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
PubChem CID91704261
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C19H32O4/c1-4-5-6-10-16(3)23-19(21)13-12-18(20)22-14-17-11-8-7-9-15(17)2/h16H,4-14H2,1-3H3
InChIKeySCAYWPZKXOXFEK-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate 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 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The IUPAC name of 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate (CID 91704261) is 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate.
What is the SMILES notation for 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The canonical SMILES for 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate is CCCCCC(C)OC(=O)CCC(=O)OCC1=C(C)CCCC1.
What is the InChIKey of 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The InChIKey is SCAYWPZKXOXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-5-6-10-16(3)23-19(21)13-12-18(20)22-14-17-11-8-7-9-15(17)2/h16H,4-14H2,1-3H3.
What are the key properties of 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate is sourced from PubChem (CID 91704261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).