2-octadecyldocos-2-enal

C40H78O — CID 54072385

IUPAC2-octadecyldocos-2-enal
SMILESCCCCCCCCCCCCCCCCCCCC=C(C=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40(39-41)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37H2,1-2H3
InChIKeyMHIVBIPIAFJVCO-UHFFFAOYSA-N
MW575.06 g/mol
LogP14.81
Rot. Bonds36

About 2-octadecyldocos-2-enal

2-octadecyldocos-2-enal (PubChem CID 54072385) has the molecular formula C40H78O and a molecular weight of 575.06 g/mol. Its IUPAC name is 2-octadecyldocos-2-enal.

Molecular Properties

Compound Name2-octadecyldocos-2-enal
PubChem CID54072385
Molecular FormulaC40H78O
Molecular Weight575.06 g/mol
Exact Mass574.61
IUPAC Name2-octadecyldocos-2-enal
SMILESCCCCCCCCCCCCCCCCCCCC=C(C=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40(39-41)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37H2,1-2H3
InChIKeyMHIVBIPIAFJVCO-UHFFFAOYSA-N
XLogP14.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-octadecyldocos-2-enal 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

2-hexylidenenonanal
CID 54074680
2-pentylideneoctanal
CID 57053473
2-heptyldodec-2-enal;hex-2-enal
CID 88679178
2-octylundec-2-enal;pent-2-enal
CID 173412811
2-(2-chloroethyl)tricos-2-enal
CID 175199289
8-hydroxy-2-(4-hydroxybutyl)oct-2-enal
CID 73110484
(Z)-2-decyl-3-deuteriotetradec-2-enal
CID 102241352
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
2-formyldec-2-enoic acid
CID 175590598
2-nonadecylidenepropanedioic acid
CID 19832661
2-dodecylpentadec-2-enamide
CID 173002797

Frequently Asked Questions

What is the IUPAC name of 2-octadecyldocos-2-enal?
The IUPAC name of 2-octadecyldocos-2-enal (CID 54072385) is 2-octadecyldocos-2-enal.
What is the SMILES notation for 2-octadecyldocos-2-enal?
The canonical SMILES for 2-octadecyldocos-2-enal is CCCCCCCCCCCCCCCCCCCC=C(C=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-octadecyldocos-2-enal?
The InChIKey is MHIVBIPIAFJVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40(39-41)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37H2,1-2H3.
What are the key properties of 2-octadecyldocos-2-enal?
2-octadecyldocos-2-enal has a molecular weight of 575.06 g/mol, XLogP of 14.81, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecyldocos-2-enal is sourced from PubChem (CID 54072385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).