6-O-(3-methylpentyl) 1-O-nonyl hexanedioate

C21H40O4 — CID 91713970

IUPAC6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)OCCC(C)CC
InChIInChI=1S/C21H40O4/c1-4-6-7-8-9-10-13-17-24-20(22)14-11-12-15-21(23)25-18-16-19(3)5-2/h19H,4-18H2,1-3H3
InChIKeySNGOWWPGLJEAQD-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.82
Rot. Bonds17

About 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate

6-O-(3-methylpentyl) 1-O-nonyl hexanedioate (PubChem CID 91713970) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate.

Molecular Properties

Compound Name6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
PubChem CID91713970
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)OCCC(C)CC
InChIInChI=1S/C21H40O4/c1-4-6-7-8-9-10-13-17-24-20(22)14-11-12-15-21(23)25-18-16-19(3)5-2/h19H,4-18H2,1-3H3
InChIKeySNGOWWPGLJEAQD-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.82
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

1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
3-methylpentyl dodecanoate
CID 102295141
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
bis(3-methyltetradecyl) hexanedioate
CID 177339640
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
3-methylheptyl octadecanoate
CID 174610316
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434

Frequently Asked Questions

What is the IUPAC name of 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate?
The IUPAC name of 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate (CID 91713970) is 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate.
What is the SMILES notation for 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate?
The canonical SMILES for 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate is CCCCCCCCCOC(=O)CCCCC(=O)OCCC(C)CC.
What is the InChIKey of 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate?
The InChIKey is SNGOWWPGLJEAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-6-7-8-9-10-13-17-24-20(22)14-11-12-15-21(23)25-18-16-19(3)5-2/h19H,4-18H2,1-3H3.
What are the key properties of 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate?
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.82, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3-methylpentyl) 1-O-nonyl hexanedioate is sourced from PubChem (CID 91713970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).