3-O-heptan-4-yl 1-O-octyl propanedioate

C18H34O4 — CID 91703951

IUPAC3-O-heptan-4-yl 1-O-octyl propanedioate
SMILESCCCCCCCCOC(=O)CC(=O)OC(CCC)CCC
InChIInChI=1S/C18H34O4/c1-4-7-8-9-10-11-14-21-17(19)15-18(20)22-16(12-5-2)13-6-3/h16H,4-15H2,1-3H3
InChIKeyCIRCXMWUXIHMPA-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.79
Rot. Bonds14

About 3-O-heptan-4-yl 1-O-octyl propanedioate

3-O-heptan-4-yl 1-O-octyl propanedioate (PubChem CID 91703951) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-O-heptan-4-yl 1-O-octyl propanedioate.

Molecular Properties

Compound Name3-O-heptan-4-yl 1-O-octyl propanedioate
PubChem CID91703951
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name3-O-heptan-4-yl 1-O-octyl propanedioate
SMILESCCCCCCCCOC(=O)CC(=O)OC(CCC)CCC
InChIInChI=1S/C18H34O4/c1-4-7-8-9-10-11-14-21-17(19)15-18(20)22-16(12-5-2)13-6-3/h16H,4-15H2,1-3H3
InChIKeyCIRCXMWUXIHMPA-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate
CID 91714812
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
dioctyl propanedioate;titanium
CID 174779164
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate
CID 91698553
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569

Frequently Asked Questions

What is the IUPAC name of 3-O-heptan-4-yl 1-O-octyl propanedioate?
The IUPAC name of 3-O-heptan-4-yl 1-O-octyl propanedioate (CID 91703951) is 3-O-heptan-4-yl 1-O-octyl propanedioate.
What is the SMILES notation for 3-O-heptan-4-yl 1-O-octyl propanedioate?
The canonical SMILES for 3-O-heptan-4-yl 1-O-octyl propanedioate is CCCCCCCCOC(=O)CC(=O)OC(CCC)CCC.
What is the InChIKey of 3-O-heptan-4-yl 1-O-octyl propanedioate?
The InChIKey is CIRCXMWUXIHMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-7-8-9-10-11-14-21-17(19)15-18(20)22-16(12-5-2)13-6-3/h16H,4-15H2,1-3H3.
What are the key properties of 3-O-heptan-4-yl 1-O-octyl propanedioate?
3-O-heptan-4-yl 1-O-octyl propanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.79, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-heptan-4-yl 1-O-octyl propanedioate is sourced from PubChem (CID 91703951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).