1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate

C20H36O4 — CID 91707256

IUPAC1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OC(C)CCCCC
InChIInChI=1S/C20H36O4/c1-5-8-10-13-17(4)23-19(21)15-12-16-20(22)24-18(7-3)14-11-9-6-2/h7,17-18H,3,5-6,8-16H2,1-2,4H3
InChIKeyKGOYHLKUHSQSLT-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds15

About 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate

1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate (PubChem CID 91707256) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate
PubChem CID91707256
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OC(C)CCCCC
InChIInChI=1S/C20H36O4/c1-5-8-10-13-17(4)23-19(21)15-12-16-20(22)24-18(7-3)14-11-9-6-2/h7,17-18H,3,5-6,8-16H2,1-2,4H3
InChIKeyKGOYHLKUHSQSLT-UHFFFAOYSA-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 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate?
The IUPAC name of 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate (CID 91707256) is 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate.
What is the SMILES notation for 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate?
The canonical SMILES for 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OC(C)CCCCC.
What is the InChIKey of 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate?
The InChIKey is KGOYHLKUHSQSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-8-10-13-17(4)23-19(21)15-12-16-20(22)24-18(7-3)14-11-9-6-2/h7,17-18H,3,5-6,8-16H2,1-2,4H3.
What are the key properties of 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate?
1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate 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 1-O-heptan-2-yl 5-O-oct-1-en-3-yl pentanedioate is sourced from PubChem (CID 91707256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).