3-O-(3-methylpentyl) 1-O-undecyl propanedioate

C20H38O4 — CID 91698755

IUPAC3-O-(3-methylpentyl) 1-O-undecyl propanedioate
SMILESCCCCCCCCCCCOC(=O)CC(=O)OCCC(C)CC
InChIInChI=1S/C20H38O4/c1-4-6-7-8-9-10-11-12-13-15-23-19(21)17-20(22)24-16-14-18(3)5-2/h18H,4-17H2,1-3H3
InChIKeyNTLCJAQVJUSKHL-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.43
Rot. Bonds16

About 3-O-(3-methylpentyl) 1-O-undecyl propanedioate

3-O-(3-methylpentyl) 1-O-undecyl propanedioate (PubChem CID 91698755) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3-O-(3-methylpentyl) 1-O-undecyl propanedioate.

Molecular Properties

Compound Name3-O-(3-methylpentyl) 1-O-undecyl propanedioate
PubChem CID91698755
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name3-O-(3-methylpentyl) 1-O-undecyl propanedioate
SMILESCCCCCCCCCCCOC(=O)CC(=O)OCCC(C)CC
InChIInChI=1S/C20H38O4/c1-4-6-7-8-9-10-11-12-13-15-23-19(21)17-20(22)24-16-14-18(3)5-2/h18H,4-17H2,1-3H3
InChIKeyNTLCJAQVJUSKHL-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.43
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-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
3-methylpentyl dodecanoate
CID 102295141
tricosyl 12-methyltetradecanoate
CID 134812031
hexadecyl 12-methyltetradecanoate
CID 134812024
dioctyl propanedioate;titanium
CID 174779164
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
CID 91703699
3-methylheptyl octadecanoate
CID 174610316
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-methylpentyl) 1-O-undecyl propanedioate?
The IUPAC name of 3-O-(3-methylpentyl) 1-O-undecyl propanedioate (CID 91698755) is 3-O-(3-methylpentyl) 1-O-undecyl propanedioate.
What is the SMILES notation for 3-O-(3-methylpentyl) 1-O-undecyl propanedioate?
The canonical SMILES for 3-O-(3-methylpentyl) 1-O-undecyl propanedioate is CCCCCCCCCCCOC(=O)CC(=O)OCCC(C)CC.
What is the InChIKey of 3-O-(3-methylpentyl) 1-O-undecyl propanedioate?
The InChIKey is NTLCJAQVJUSKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-6-7-8-9-10-11-12-13-15-23-19(21)17-20(22)24-16-14-18(3)5-2/h18H,4-17H2,1-3H3.
What are the key properties of 3-O-(3-methylpentyl) 1-O-undecyl propanedioate?
3-O-(3-methylpentyl) 1-O-undecyl propanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-methylpentyl) 1-O-undecyl propanedioate is sourced from PubChem (CID 91698755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).