nonyl 3-butyloctadecanoate

C31H62O2 — CID 175017137

IUPACnonyl 3-butyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(CCCC)CC(=O)OCCCCCCCCC
InChIInChI=1S/C31H62O2/c1-4-7-10-12-14-15-16-17-18-19-20-22-24-27-30(26-9-6-3)29-31(32)33-28-25-23-21-13-11-8-5-2/h30H,4-29H2,1-3H3
InChIKeyXTPRZYXWZWCSTH-UHFFFAOYSA-N
MW466.84 g/mol
LogP10.96
Rot. Bonds27

About nonyl 3-butyloctadecanoate

nonyl 3-butyloctadecanoate (PubChem CID 175017137) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is nonyl 3-butyloctadecanoate.

Molecular Properties

Compound Namenonyl 3-butyloctadecanoate
PubChem CID175017137
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Namenonyl 3-butyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(CCCC)CC(=O)OCCCCCCCCC
InChIInChI=1S/C31H62O2/c1-4-7-10-12-14-15-16-17-18-19-20-22-24-27-30(26-9-6-3)29-31(32)33-28-25-23-21-13-11-8-5-2/h30H,4-29H2,1-3H3
InChIKeyXTPRZYXWZWCSTH-UHFFFAOYSA-N
XLogP10.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;octyl 3-octylundecanoate
CID 175071049
butyl 3-dodecylheptadecanoate
CID 23148765
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
ethyl 3-butylnonanoate
CID 131636821
dioctyl 3-ethyltridecanedioate
CID 87117223
2-propoxyethyl 3-octyltridecanoate
CID 23148822
butyl 3-aminooctanoate
CID 87883876
2-ethylhexyl 3-hexylundecanoate
CID 23148711
dihexyl 3-(3-methylbutyl)pentanedioate
CID 171439359
2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
CID 87784440
2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
CID 87784526

Frequently Asked Questions

What is the IUPAC name of nonyl 3-butyloctadecanoate?
The IUPAC name of nonyl 3-butyloctadecanoate (CID 175017137) is nonyl 3-butyloctadecanoate.
What is the SMILES notation for nonyl 3-butyloctadecanoate?
The canonical SMILES for nonyl 3-butyloctadecanoate is CCCCCCCCCCCCCCCC(CCCC)CC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 3-butyloctadecanoate?
The InChIKey is XTPRZYXWZWCSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-4-7-10-12-14-15-16-17-18-19-20-22-24-27-30(26-9-6-3)29-31(32)33-28-25-23-21-13-11-8-5-2/h30H,4-29H2,1-3H3.
What are the key properties of nonyl 3-butyloctadecanoate?
nonyl 3-butyloctadecanoate has a molecular weight of 466.84 g/mol, XLogP of 10.96, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 3-butyloctadecanoate is sourced from PubChem (CID 175017137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).