1-O-heptyl 5-O-(3-methylpentyl) pentanedioate

C18H34O4 — CID 91706829

IUPAC1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCCC(C)CC
InChIInChI=1S/C18H34O4/c1-4-6-7-8-9-14-21-17(19)11-10-12-18(20)22-15-13-16(3)5-2/h16H,4-15H2,1-3H3
InChIKeyAWNCYDFVAHKUSQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds14

About 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate

1-O-heptyl 5-O-(3-methylpentyl) pentanedioate (PubChem CID 91706829) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
PubChem CID91706829
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCCC(C)CC
InChIInChI=1S/C18H34O4/c1-4-6-7-8-9-14-21-17(19)11-10-12-18(20)22-15-13-16(3)5-2/h16H,4-15H2,1-3H3
InChIKeyAWNCYDFVAHKUSQ-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
3-methylpentyl dodecanoate
CID 102295141
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
bis(3-methylpentyl) pentanedioate
CID 91706840
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate (CID 91706829) is 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCCC(C)CC.
What is the InChIKey of 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate?
The InChIKey is AWNCYDFVAHKUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-6-7-8-9-14-21-17(19)11-10-12-18(20)22-15-13-16(3)5-2/h16H,4-15H2,1-3H3.
What are the key properties of 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate?
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-(3-methylpentyl) pentanedioate is sourced from PubChem (CID 91706829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).