35-methyl-1-oxacyclohexatriacont-28-en-2-one

C36H68O2 — CID 154573541

IUPAC35-methyl-1-oxacyclohexatriacont-28-en-2-one
SMILESCC1CCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1
InChIInChI=1S/C36H68O2/c1-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(37)38-34-35/h20,22,35H,2-19,21,23-34H2,1H3
InChIKeyUYISGWCZPCYWQO-UHFFFAOYSA-N
MW532.94 g/mol
LogP12.44
Rot. Bonds

About 35-methyl-1-oxacyclohexatriacont-28-en-2-one

35-methyl-1-oxacyclohexatriacont-28-en-2-one (PubChem CID 154573541) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 35-methyl-1-oxacyclohexatriacont-28-en-2-one.

Molecular Properties

Compound Name35-methyl-1-oxacyclohexatriacont-28-en-2-one
PubChem CID154573541
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Name35-methyl-1-oxacyclohexatriacont-28-en-2-one
SMILESCC1CCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1
InChIInChI=1S/C36H68O2/c1-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(37)38-34-35/h20,22,35H,2-19,21,23-34H2,1H3
InChIKeyUYISGWCZPCYWQO-UHFFFAOYSA-N
XLogP12.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 35-methyl-1-oxacyclohexatriacont-28-en-2-one?
The IUPAC name of 35-methyl-1-oxacyclohexatriacont-28-en-2-one (CID 154573541) is 35-methyl-1-oxacyclohexatriacont-28-en-2-one.
What is the SMILES notation for 35-methyl-1-oxacyclohexatriacont-28-en-2-one?
The canonical SMILES for 35-methyl-1-oxacyclohexatriacont-28-en-2-one is CC1CCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1.
What is the InChIKey of 35-methyl-1-oxacyclohexatriacont-28-en-2-one?
The InChIKey is UYISGWCZPCYWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O2/c1-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(37)38-34-35/h20,22,35H,2-19,21,23-34H2,1H3.
What are the key properties of 35-methyl-1-oxacyclohexatriacont-28-en-2-one?
35-methyl-1-oxacyclohexatriacont-28-en-2-one has a molecular weight of 532.94 g/mol, XLogP of 12.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 35-methyl-1-oxacyclohexatriacont-28-en-2-one is sourced from PubChem (CID 154573541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).