1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate

C25H48O4 — CID 91695964

IUPAC1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)C
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-24(26)18-19-25(27)29-22-20-23(2)3/h23H,4-22H2,1-3H3
InChIKeyWHHCCCARNHOFCC-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds21

About 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate

1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate (PubChem CID 91695964) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate.

Molecular Properties

Compound Name1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
PubChem CID91695964
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)C
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-24(26)18-19-25(27)29-22-20-23(2)3/h23H,4-22H2,1-3H3
InChIKeyWHHCCCARNHOFCC-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
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-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
3-methylbutyl nonadecanoate
CID 139899156
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate?
The IUPAC name of 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate (CID 91695964) is 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate.
What is the SMILES notation for 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate?
The canonical SMILES for 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)C.
What is the InChIKey of 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate?
The InChIKey is WHHCCCARNHOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-24(26)18-19-25(27)29-22-20-23(2)3/h23H,4-22H2,1-3H3.
What are the key properties of 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate?
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate is sourced from PubChem (CID 91695964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).