dec-9-enyl (Z)-octadec-9-enoate

C28H52O2 — CID 10526177

IUPACdec-9-enyl (Z)-octadec-9-enoate
SMILESC=CCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C28H52O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h4,15-16H,2-3,5-14,17-27H2,1H3/b16-15-
InChIKeyBWCKFUUCGDBUIU-NXVVXOECSA-N
MW420.72 g/mol
LogP9.48
Rot. Bonds24

About dec-9-enyl (Z)-octadec-9-enoate

dec-9-enyl (Z)-octadec-9-enoate (PubChem CID 10526177) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is dec-9-enyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namedec-9-enyl (Z)-octadec-9-enoate
PubChem CID10526177
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Namedec-9-enyl (Z)-octadec-9-enoate
SMILESC=CCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C28H52O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h4,15-16H,2-3,5-14,17-27H2,1H3/b16-15-
InChIKeyBWCKFUUCGDBUIU-NXVVXOECSA-N
XLogP9.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.48
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

hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
ethane;hexyl dec-9-enoate
CID 142461660
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241
hentriacontyl (Z)-octadec-9-enoate
CID 166097766
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of dec-9-enyl (Z)-octadec-9-enoate?
The IUPAC name of dec-9-enyl (Z)-octadec-9-enoate (CID 10526177) is dec-9-enyl (Z)-octadec-9-enoate.
What is the SMILES notation for dec-9-enyl (Z)-octadec-9-enoate?
The canonical SMILES for dec-9-enyl (Z)-octadec-9-enoate is C=CCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of dec-9-enyl (Z)-octadec-9-enoate?
The InChIKey is BWCKFUUCGDBUIU-NXVVXOECSA-N. The full InChI is InChI=1S/C28H52O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h4,15-16H,2-3,5-14,17-27H2,1H3/b16-15-.
What are the key properties of dec-9-enyl (Z)-octadec-9-enoate?
dec-9-enyl (Z)-octadec-9-enoate has a molecular weight of 420.72 g/mol, XLogP of 9.48, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-enyl (Z)-octadec-9-enoate is sourced from PubChem (CID 10526177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).