tetracos-1-enyl (Z)-octadec-9-enoate

C42H80O2 — CID 174158582

IUPACtetracos-1-enyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC=CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h18,26,39,41H,3-17,19-25,27-38,40H2,1-2H3/b26-18-,41-39?
InChIKeyAHNZPEPBJWFORV-MEBJDRRESA-N
MW617.10 g/mol
LogP15.29
Rot. Bonds37

About tetracos-1-enyl (Z)-octadec-9-enoate

tetracos-1-enyl (Z)-octadec-9-enoate (PubChem CID 174158582) has the molecular formula C42H80O2 and a molecular weight of 617.10 g/mol. Its IUPAC name is tetracos-1-enyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nametetracos-1-enyl (Z)-octadec-9-enoate
PubChem CID174158582
Molecular FormulaC42H80O2
Molecular Weight617.10 g/mol
Exact Mass616.62
IUPAC Nametetracos-1-enyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC=CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h18,26,39,41H,3-17,19-25,27-38,40H2,1-2H3/b26-18-,41-39?
InChIKeyAHNZPEPBJWFORV-MEBJDRRESA-N
XLogP15.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 515.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
undec-1-enyl pentanoate
CID 150139235
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
hex-1-enyl hexanoate
CID 54423513
prop-1-enyl (Z)-octadec-9-enoate
CID 139967723
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

Frequently Asked Questions

What is the IUPAC name of tetracos-1-enyl (Z)-octadec-9-enoate?
The IUPAC name of tetracos-1-enyl (Z)-octadec-9-enoate (CID 174158582) is tetracos-1-enyl (Z)-octadec-9-enoate.
What is the SMILES notation for tetracos-1-enyl (Z)-octadec-9-enoate?
The canonical SMILES for tetracos-1-enyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC=CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tetracos-1-enyl (Z)-octadec-9-enoate?
The InChIKey is AHNZPEPBJWFORV-MEBJDRRESA-N. The full InChI is InChI=1S/C42H80O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h18,26,39,41H,3-17,19-25,27-38,40H2,1-2H3/b26-18-,41-39?.
What are the key properties of tetracos-1-enyl (Z)-octadec-9-enoate?
tetracos-1-enyl (Z)-octadec-9-enoate has a molecular weight of 617.10 g/mol, XLogP of 15.29, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetracos-1-enyl (Z)-octadec-9-enoate is sourced from PubChem (CID 174158582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).