23-methoxy-13,14-dioctyltetracos-23-en-4-one

C41H80O2 — CID 88896494

IUPAC23-methoxy-13,14-dioctyltetracos-23-en-4-one
SMILESC=C(CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)CCC)OC
InChIInChI=1S/C41H80O2/c1-6-9-11-13-20-26-33-39(35-28-22-16-15-19-25-32-38(4)43-5)40(34-27-21-14-12-10-7-2)36-29-23-17-18-24-30-37-41(42)31-8-3/h39-40H,4,6-37H2,1-3,5H3
InChIKeyCJPFDQQRIWFHLC-UHFFFAOYSA-N
MW605.09 g/mol
LogP14.49
Rot. Bonds36

About 23-methoxy-13,14-dioctyltetracos-23-en-4-one

23-methoxy-13,14-dioctyltetracos-23-en-4-one (PubChem CID 88896494) has the molecular formula C41H80O2 and a molecular weight of 605.09 g/mol. Its IUPAC name is 23-methoxy-13,14-dioctyltetracos-23-en-4-one.

Molecular Properties

Compound Name23-methoxy-13,14-dioctyltetracos-23-en-4-one
PubChem CID88896494
Molecular FormulaC41H80O2
Molecular Weight605.09 g/mol
Exact Mass604.62
IUPAC Name23-methoxy-13,14-dioctyltetracos-23-en-4-one
SMILESC=C(CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)CCC)OC
InChIInChI=1S/C41H80O2/c1-6-9-11-13-20-26-33-39(35-28-22-16-15-19-25-32-38(4)43-5)40(34-27-21-14-12-10-7-2)36-29-23-17-18-24-30-37-41(42)31-8-3/h39-40H,4,6-37H2,1-3,5H3
InChIKeyCJPFDQQRIWFHLC-UHFFFAOYSA-N
XLogP14.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 514.49
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 23-methoxy-13,14-dioctyltetracos-23-en-4-one?
The IUPAC name of 23-methoxy-13,14-dioctyltetracos-23-en-4-one (CID 88896494) is 23-methoxy-13,14-dioctyltetracos-23-en-4-one.
What is the SMILES notation for 23-methoxy-13,14-dioctyltetracos-23-en-4-one?
The canonical SMILES for 23-methoxy-13,14-dioctyltetracos-23-en-4-one is C=C(CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)CCC)OC.
What is the InChIKey of 23-methoxy-13,14-dioctyltetracos-23-en-4-one?
The InChIKey is CJPFDQQRIWFHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O2/c1-6-9-11-13-20-26-33-39(35-28-22-16-15-19-25-32-38(4)43-5)40(34-27-21-14-12-10-7-2)36-29-23-17-18-24-30-37-41(42)31-8-3/h39-40H,4,6-37H2,1-3,5H3.
What are the key properties of 23-methoxy-13,14-dioctyltetracos-23-en-4-one?
23-methoxy-13,14-dioctyltetracos-23-en-4-one has a molecular weight of 605.09 g/mol, XLogP of 14.49, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methoxy-13,14-dioctyltetracos-23-en-4-one is sourced from PubChem (CID 88896494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).