1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate

C18H30O4 — CID 91694839

IUPAC1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCCC1CCCCC1
InChIInChI=1S/C18H30O4/c1-15(2)11-13-21-17(19)9-6-10-18(20)22-14-12-16-7-4-3-5-8-16/h11,16H,3-10,12-14H2,1-2H3
InChIKeyVCZYIPXQPKZSJS-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.18
Rot. Bonds9

About 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate

1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91694839) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91694839
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCCC1CCCCC1
InChIInChI=1S/C18H30O4/c1-15(2)11-13-21-17(19)9-6-10-18(20)22-14-12-16-7-4-3-5-8-16/h11,16H,3-10,12-14H2,1-2H3
InChIKeyVCZYIPXQPKZSJS-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate 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-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91694839) is 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCCC1CCCCC1.
What is the InChIKey of 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is VCZYIPXQPKZSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-15(2)11-13-21-17(19)9-6-10-18(20)22-14-12-16-7-4-3-5-8-16/h11,16H,3-10,12-14H2,1-2H3.
What are the key properties of 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 310.43 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyclohexylethyl) 5-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91694839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).