1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate

C19H34O4 — CID 91702070

IUPAC1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate
SMILESC=CC(CCCCC)OC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C19H34O4/c1-5-8-10-12-16(4)22-18(20)14-15-19(21)23-17(7-3)13-11-9-6-2/h7,16-17H,3,5-6,8-15H2,1-2,4H3
InChIKeyZDGHTIKWPYSZIW-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds14

About 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate

1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate (PubChem CID 91702070) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate.

Molecular Properties

Compound Name1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate
PubChem CID91702070
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate
SMILESC=CC(CCCCC)OC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C19H34O4/c1-5-8-10-12-16(4)22-18(20)14-15-19(21)23-17(7-3)13-11-9-6-2/h7,16-17H,3,5-6,8-15H2,1-2,4H3
InChIKeyZDGHTIKWPYSZIW-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
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-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl butanoate
CID 551252
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
[(2R)-heptan-2-yl] 4-oxononanoate
CID 118050913
1-O-decan-2-yl 4-O-heptan-4-yl butanedioate
CID 91702293
4-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734875

Frequently Asked Questions

What is the IUPAC name of 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate?
The IUPAC name of 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate (CID 91702070) is 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate.
What is the SMILES notation for 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate?
The canonical SMILES for 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate is C=CC(CCCCC)OC(=O)CCC(=O)OC(C)CCCCC.
What is the InChIKey of 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate?
The InChIKey is ZDGHTIKWPYSZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-8-10-12-16(4)22-18(20)14-15-19(21)23-17(7-3)13-11-9-6-2/h7,16-17H,3,5-6,8-15H2,1-2,4H3.
What are the key properties of 1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate?
1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 14 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 4-O-oct-1-en-3-yl butanedioate is sourced from PubChem (CID 91702070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).