1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate

C16H28O4 — CID 91694466

IUPAC1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCC
InChIInChI=1S/C16H28O4/c1-4-5-6-7-8-12-19-15(17)9-10-16(18)20-13-11-14(2)3/h2,4-13H2,1,3H3
InChIKeyHCIVMORMCHWWNB-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds12

About 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate

1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate (PubChem CID 91694466) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate
PubChem CID91694466
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCC
InChIInChI=1S/C16H28O4/c1-4-5-6-7-8-12-19-15(17)9-10-16(18)20-13-11-14(2)3/h2,4-13H2,1,3H3
InChIKeyHCIVMORMCHWWNB-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
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 1-O-heptyl 4-O-(3-methylbut-3-enyl) 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 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate?
The IUPAC name of 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate (CID 91694466) is 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OCCCCCCC.
What is the InChIKey of 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate?
The InChIKey is HCIVMORMCHWWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-5-6-7-8-12-19-15(17)9-10-16(18)20-13-11-14(2)3/h2,4-13H2,1,3H3.
What are the key properties of 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate?
1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(3-methylbut-3-enyl) butanedioate is sourced from PubChem (CID 91694466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).