9,10-dioxooctadecyl hex-2-enoate

C24H42O4 — CID 71338103

IUPAC9,10-dioxooctadecyl hex-2-enoate
SMILESCCCC=CC(=O)OCCCCCCCCC(=O)C(=O)CCCCCCCC
InChIInChI=1S/C24H42O4/c1-3-5-7-8-11-15-18-22(25)23(26)19-16-12-9-10-13-17-21-28-24(27)20-14-6-4-2/h14,20H,3-13,15-19,21H2,1-2H3
InChIKeyLMPYNBCHKLEKNQ-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.51
Rot. Bonds20

About 9,10-dioxooctadecyl hex-2-enoate

9,10-dioxooctadecyl hex-2-enoate (PubChem CID 71338103) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 9,10-dioxooctadecyl hex-2-enoate.

Molecular Properties

Compound Name9,10-dioxooctadecyl hex-2-enoate
PubChem CID71338103
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name9,10-dioxooctadecyl hex-2-enoate
SMILESCCCC=CC(=O)OCCCCCCCCC(=O)C(=O)CCCCCCCC
InChIInChI=1S/C24H42O4/c1-3-5-7-8-11-15-18-22(25)23(26)19-16-12-9-10-13-17-21-28-24(27)20-14-6-4-2/h14,20H,3-13,15-19,21H2,1-2H3
InChIKeyLMPYNBCHKLEKNQ-UHFFFAOYSA-N
XLogP6.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 9,10-dioxooctadecyl hex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
butyl icos-2-enoate
CID 91561454
nonyl 5-acetyloxypent-2-enoate
CID 54396118
didodecyl (Z)-but-2-enedioate
CID 5354846
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxooctadecyl hex-2-enoate?
The IUPAC name of 9,10-dioxooctadecyl hex-2-enoate (CID 71338103) is 9,10-dioxooctadecyl hex-2-enoate.
What is the SMILES notation for 9,10-dioxooctadecyl hex-2-enoate?
The canonical SMILES for 9,10-dioxooctadecyl hex-2-enoate is CCCC=CC(=O)OCCCCCCCCC(=O)C(=O)CCCCCCCC.
What is the InChIKey of 9,10-dioxooctadecyl hex-2-enoate?
The InChIKey is LMPYNBCHKLEKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-3-5-7-8-11-15-18-22(25)23(26)19-16-12-9-10-13-17-21-28-24(27)20-14-6-4-2/h14,20H,3-13,15-19,21H2,1-2H3.
What are the key properties of 9,10-dioxooctadecyl hex-2-enoate?
9,10-dioxooctadecyl hex-2-enoate has a molecular weight of 394.60 g/mol, XLogP of 6.51, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxooctadecyl hex-2-enoate is sourced from PubChem (CID 71338103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).