docos-1-enyl tetradecanoate

C36H70O2 — CID 141143815

IUPACdocos-1-enyl tetradecanoate
SMILESCCCCCCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3
InChIKeyZAUVAJOFTGCCRZ-UHFFFAOYSA-N
MW534.95 g/mol
LogP13.18
Rot. Bonds32

About docos-1-enyl tetradecanoate

docos-1-enyl tetradecanoate (PubChem CID 141143815) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is docos-1-enyl tetradecanoate.

Molecular Properties

Compound Namedocos-1-enyl tetradecanoate
PubChem CID141143815
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Namedocos-1-enyl tetradecanoate
SMILESCCCCCCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3
InChIKeyZAUVAJOFTGCCRZ-UHFFFAOYSA-N
XLogP13.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadec-1-enyl tetradecanoate
CID 71417711
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
undec-1-enyl pentanoate
CID 150139235
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
hex-1-enyl hexanoate
CID 54423513
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
pent-1-enyl hexanoate
CID 54364167
6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate
CID 141289628
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
prop-1-enyl (Z)-octadec-9-enoate
CID 139967723

Frequently Asked Questions

What is the IUPAC name of docos-1-enyl tetradecanoate?
The IUPAC name of docos-1-enyl tetradecanoate (CID 141143815) is docos-1-enyl tetradecanoate.
What is the SMILES notation for docos-1-enyl tetradecanoate?
The canonical SMILES for docos-1-enyl tetradecanoate is CCCCCCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCC.
What is the InChIKey of docos-1-enyl tetradecanoate?
The InChIKey is ZAUVAJOFTGCCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3.
What are the key properties of docos-1-enyl tetradecanoate?
docos-1-enyl tetradecanoate has a molecular weight of 534.95 g/mol, XLogP of 13.18, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docos-1-enyl tetradecanoate is sourced from PubChem (CID 141143815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).