14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one

C40H78O2 — CID 88553037

IUPAC14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one
SMILESC=C(CCCCCCCCCCC)OCC(CCCCCCCCCCCC)CC(=O)CCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-5-8-11-14-17-20-23-25-28-31-34-39(36-40(41)35-32-29-26-22-19-16-13-10-7-3)37-42-38(4)33-30-27-24-21-18-15-12-9-6-2/h39H,4-37H2,1-3H3
InChIKeyBQOUZTJBPMQSHA-UHFFFAOYSA-N
MW591.06 g/mol
LogP14.24
Rot. Bonds36

About 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one

14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one (PubChem CID 88553037) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one.

Molecular Properties

Compound Name14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one
PubChem CID88553037
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Name14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one
SMILESC=C(CCCCCCCCCCC)OCC(CCCCCCCCCCCC)CC(=O)CCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-5-8-11-14-17-20-23-25-28-31-34-39(36-40(41)35-32-29-26-22-19-16-13-10-7-3)37-42-38(4)33-30-27-24-21-18-15-12-9-6-2/h39H,4-37H2,1-3H3
InChIKeyBQOUZTJBPMQSHA-UHFFFAOYSA-N
XLogP14.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 514.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one?
The IUPAC name of 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one (CID 88553037) is 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one.
What is the SMILES notation for 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one?
The canonical SMILES for 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one is C=C(CCCCCCCCCCC)OCC(CCCCCCCCCCCC)CC(=O)CCCCCCCCCCC.
What is the InChIKey of 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one?
The InChIKey is BQOUZTJBPMQSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-5-8-11-14-17-20-23-25-28-31-34-39(36-40(41)35-32-29-26-22-19-16-13-10-7-3)37-42-38(4)33-30-27-24-21-18-15-12-9-6-2/h39H,4-37H2,1-3H3.
What are the key properties of 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one?
14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one has a molecular weight of 591.06 g/mol, XLogP of 14.24, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one is sourced from PubChem (CID 88553037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).