2-decoxycarbonyloct-1-enyl tetradecanoate

C33H62O4 — CID 174660298

IUPAC2-decoxycarbonyloct-1-enyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC=C(CCCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C33H62O4/c1-4-7-10-13-15-17-18-19-20-22-25-28-32(34)37-30-31(27-24-12-9-6-3)33(35)36-29-26-23-21-16-14-11-8-5-2/h30H,4-29H2,1-3H3
InChIKeyCXCSVEDCWOHFCZ-UHFFFAOYSA-N
MW522.86 g/mol
LogP10.77
Rot. Bonds28

About 2-decoxycarbonyloct-1-enyl tetradecanoate

2-decoxycarbonyloct-1-enyl tetradecanoate (PubChem CID 174660298) has the molecular formula C33H62O4 and a molecular weight of 522.86 g/mol. Its IUPAC name is 2-decoxycarbonyloct-1-enyl tetradecanoate.

Molecular Properties

Compound Name2-decoxycarbonyloct-1-enyl tetradecanoate
PubChem CID174660298
Molecular FormulaC33H62O4
Molecular Weight522.86 g/mol
Exact Mass522.46
IUPAC Name2-decoxycarbonyloct-1-enyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC=C(CCCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C33H62O4/c1-4-7-10-13-15-17-18-19-20-22-25-28-32(34)37-30-31(27-24-12-9-6-3)33(35)36-29-26-23-21-16-14-11-8-5-2/h30H,4-29H2,1-3H3
InChIKeyCXCSVEDCWOHFCZ-UHFFFAOYSA-N
XLogP10.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-decoxycarbonyloct-1-enyl tetradecanoate 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

octadecyl 2-ethylideneicosanoate
CID 174753193
dodecyl 2-pentylidenedecanoate
CID 173439479
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463
nonacosyl tetradecanoate
CID 71598327
8-dodecanoyloxyoctyl dodecanoate
CID 141363934

Frequently Asked Questions

What is the IUPAC name of 2-decoxycarbonyloct-1-enyl tetradecanoate?
The IUPAC name of 2-decoxycarbonyloct-1-enyl tetradecanoate (CID 174660298) is 2-decoxycarbonyloct-1-enyl tetradecanoate.
What is the SMILES notation for 2-decoxycarbonyloct-1-enyl tetradecanoate?
The canonical SMILES for 2-decoxycarbonyloct-1-enyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC=C(CCCCCC)C(=O)OCCCCCCCCCC.
What is the InChIKey of 2-decoxycarbonyloct-1-enyl tetradecanoate?
The InChIKey is CXCSVEDCWOHFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O4/c1-4-7-10-13-15-17-18-19-20-22-25-28-32(34)37-30-31(27-24-12-9-6-3)33(35)36-29-26-23-21-16-14-11-8-5-2/h30H,4-29H2,1-3H3.
What are the key properties of 2-decoxycarbonyloct-1-enyl tetradecanoate?
2-decoxycarbonyloct-1-enyl tetradecanoate has a molecular weight of 522.86 g/mol, XLogP of 10.77, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxycarbonyloct-1-enyl tetradecanoate is sourced from PubChem (CID 174660298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).