4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate

C20H36O4 — CID 91695147

IUPAC4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C20H36O4/c1-4-6-8-9-10-11-13-17-23-19(21)15-16-20(22)24-18(3)14-12-7-5-2/h10-11,18H,4-9,12-17H2,1-3H3/b11-10+
InChIKeySBPYYOYUWRTIMT-ZHACJKMWSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds15

About 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate

4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate (PubChem CID 91695147) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate
PubChem CID91695147
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C20H36O4/c1-4-6-8-9-10-11-13-17-23-19(21)15-16-20(22)24-18(3)14-12-7-5-2/h10-11,18H,4-9,12-17H2,1-3H3/b11-10+
InChIKeySBPYYOYUWRTIMT-ZHACJKMWSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate?
The IUPAC name of 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate (CID 91695147) is 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate.
What is the SMILES notation for 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate?
The canonical SMILES for 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate is CCCCC/C=C/CCOC(=O)CCC(=O)OC(C)CCCCC.
What is the InChIKey of 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate?
The InChIKey is SBPYYOYUWRTIMT-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-6-8-9-10-11-13-17-23-19(21)15-16-20(22)24-18(3)14-12-7-5-2/h10-11,18H,4-9,12-17H2,1-3H3/b11-10+.
What are the key properties of 4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate?
4-O-heptan-2-yl 1-O-[(E)-non-3-enyl] butanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 15 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-[(E)-non-3-enyl] butanedioate is sourced from PubChem (CID 91695147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).