hexadec-9-enyl decanoate

C26H50O2 — CID 54234021

IUPAChexadec-9-enyl decanoate
SMILESCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCC
InChIInChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28-26(27)24-22-20-18-10-8-6-4-2/h12-13H,3-11,14-25H2,1-2H3
InChIKeyQLGMFCVZDKZXTP-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.93
Rot. Bonds22

About hexadec-9-enyl decanoate

hexadec-9-enyl decanoate (PubChem CID 54234021) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is hexadec-9-enyl decanoate.

Molecular Properties

Compound Namehexadec-9-enyl decanoate
PubChem CID54234021
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Namehexadec-9-enyl decanoate
SMILESCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCC
InChIInChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28-26(27)24-22-20-18-10-8-6-4-2/h12-13H,3-11,14-25H2,1-2H3
InChIKeyQLGMFCVZDKZXTP-UHFFFAOYSA-N
XLogP8.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.93
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'}

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Related Compounds

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895

Frequently Asked Questions

What is the IUPAC name of hexadec-9-enyl decanoate?
The IUPAC name of hexadec-9-enyl decanoate (CID 54234021) is hexadec-9-enyl decanoate.
What is the SMILES notation for hexadec-9-enyl decanoate?
The canonical SMILES for hexadec-9-enyl decanoate is CCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCC.
What is the InChIKey of hexadec-9-enyl decanoate?
The InChIKey is QLGMFCVZDKZXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28-26(27)24-22-20-18-10-8-6-4-2/h12-13H,3-11,14-25H2,1-2H3.
What are the key properties of hexadec-9-enyl decanoate?
hexadec-9-enyl decanoate has a molecular weight of 394.68 g/mol, XLogP of 8.93, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-9-enyl decanoate is sourced from PubChem (CID 54234021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).