[(E)-hex-1-enyl] heptacosanoate

C33H64O2 — CID 102118777

IUPAC[(E)-hex-1-enyl] heptacosanoate
SMILESCCCC/C=C/OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33(34)35-32-30-8-6-4-2/h30,32H,3-29,31H2,1-2H3/b32-30+
InChIKeyRPXZDGFNQGPRIG-NHQGMKOOSA-N
MW492.87 g/mol
LogP12.01
Rot. Bonds29

About [(E)-hex-1-enyl] heptacosanoate

[(E)-hex-1-enyl] heptacosanoate (PubChem CID 102118777) has the molecular formula C33H64O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is [(E)-hex-1-enyl] heptacosanoate.

Molecular Properties

Compound Name[(E)-hex-1-enyl] heptacosanoate
PubChem CID102118777
Molecular FormulaC33H64O2
Molecular Weight492.87 g/mol
Exact Mass492.49
IUPAC Name[(E)-hex-1-enyl] heptacosanoate
SMILESCCCC/C=C/OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33(34)35-32-30-8-6-4-2/h30,32H,3-29,31H2,1-2H3/b32-30+
InChIKeyRPXZDGFNQGPRIG-NHQGMKOOSA-N
XLogP12.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 512.01
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

hex-1-enyl hexanoate
CID 54423513
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
undec-1-enyl pentanoate
CID 150139235
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
pent-1-enyl hexanoate
CID 54364167
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
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 [(E)-hex-1-enyl] heptacosanoate?
The IUPAC name of [(E)-hex-1-enyl] heptacosanoate (CID 102118777) is [(E)-hex-1-enyl] heptacosanoate.
What is the SMILES notation for [(E)-hex-1-enyl] heptacosanoate?
The canonical SMILES for [(E)-hex-1-enyl] heptacosanoate is CCCC/C=C/OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-hex-1-enyl] heptacosanoate?
The InChIKey is RPXZDGFNQGPRIG-NHQGMKOOSA-N. The full InChI is InChI=1S/C33H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33(34)35-32-30-8-6-4-2/h30,32H,3-29,31H2,1-2H3/b32-30+.
What are the key properties of [(E)-hex-1-enyl] heptacosanoate?
[(E)-hex-1-enyl] heptacosanoate has a molecular weight of 492.87 g/mol, XLogP of 12.01, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-1-enyl] heptacosanoate is sourced from PubChem (CID 102118777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).