but-2-enyl 3-decylpentadecanoate

C29H56O2 — CID 74020676

IUPACbut-2-enyl 3-decylpentadecanoate
SMILESCC=CCOC(=O)CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C29H56O2/c1-4-7-10-12-14-16-17-19-21-23-25-28(27-29(30)31-26-9-6-3)24-22-20-18-15-13-11-8-5-2/h6,9,28H,4-5,7-8,10-27H2,1-3H3
InChIKeyZIGAYRVZUDBPKG-UHFFFAOYSA-N
MW436.77 g/mol
LogP9.95
Rot. Bonds24

About but-2-enyl 3-decylpentadecanoate

but-2-enyl 3-decylpentadecanoate (PubChem CID 74020676) has the molecular formula C29H56O2 and a molecular weight of 436.77 g/mol. Its IUPAC name is but-2-enyl 3-decylpentadecanoate.

Molecular Properties

Compound Namebut-2-enyl 3-decylpentadecanoate
PubChem CID74020676
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Namebut-2-enyl 3-decylpentadecanoate
SMILESCC=CCOC(=O)CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C29H56O2/c1-4-7-10-12-14-16-17-19-21-23-25-28(27-29(30)31-26-9-6-3)24-22-20-18-15-13-11-8-5-2/h6,9,28H,4-5,7-8,10-27H2,1-3H3
InChIKeyZIGAYRVZUDBPKG-UHFFFAOYSA-N
XLogP9.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-2-enyl 3-decylpentadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-enyl octanoate
CID 141242223
ethyl 3-butylnonanoate
CID 131636821
butyl 3-dodecylheptadecanoate
CID 23148765
nonyl 3-butyloctadecanoate
CID 175017137
propan-2-yl 3-hexylundecanoate
CID 58322024
azane;octyl 3-octylundecanoate
CID 175071049
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
2-ethylhexyl 3-hexylundecanoate
CID 23148711
[(E)-4-hydroxyundec-2-enyl] propanoate
CID 45142117
bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
CID 146415867

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 3-decylpentadecanoate?
The IUPAC name of but-2-enyl 3-decylpentadecanoate (CID 74020676) is but-2-enyl 3-decylpentadecanoate.
What is the SMILES notation for but-2-enyl 3-decylpentadecanoate?
The canonical SMILES for but-2-enyl 3-decylpentadecanoate is CC=CCOC(=O)CC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of but-2-enyl 3-decylpentadecanoate?
The InChIKey is ZIGAYRVZUDBPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O2/c1-4-7-10-12-14-16-17-19-21-23-25-28(27-29(30)31-26-9-6-3)24-22-20-18-15-13-11-8-5-2/h6,9,28H,4-5,7-8,10-27H2,1-3H3.
What are the key properties of but-2-enyl 3-decylpentadecanoate?
but-2-enyl 3-decylpentadecanoate has a molecular weight of 436.77 g/mol, XLogP of 9.95, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 3-decylpentadecanoate is sourced from PubChem (CID 74020676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).