29-methoxy-2-methylnonacos-1-en-3-one

C31H60O2 — CID 90139531

IUPAC29-methoxy-2-methylnonacos-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC
InChIInChI=1S/C31H60O2/c1-30(2)31(32)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33-3/h1,4-29H2,2-3H3
InChIKeyJLNSQDLKHPUWIO-UHFFFAOYSA-N
MW464.82 g/mol
LogP10.53
Rot. Bonds28

About 29-methoxy-2-methylnonacos-1-en-3-one

29-methoxy-2-methylnonacos-1-en-3-one (PubChem CID 90139531) has the molecular formula C31H60O2 and a molecular weight of 464.82 g/mol. Its IUPAC name is 29-methoxy-2-methylnonacos-1-en-3-one.

Molecular Properties

Compound Name29-methoxy-2-methylnonacos-1-en-3-one
PubChem CID90139531
Molecular FormulaC31H60O2
Molecular Weight464.82 g/mol
Exact Mass464.46
IUPAC Name29-methoxy-2-methylnonacos-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC
InChIInChI=1S/C31H60O2/c1-30(2)31(32)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33-3/h1,4-29H2,2-3H3
InChIKeyJLNSQDLKHPUWIO-UHFFFAOYSA-N
XLogP10.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 29-methoxy-2-methylnonacos-1-en-3-one?
The IUPAC name of 29-methoxy-2-methylnonacos-1-en-3-one (CID 90139531) is 29-methoxy-2-methylnonacos-1-en-3-one.
What is the SMILES notation for 29-methoxy-2-methylnonacos-1-en-3-one?
The canonical SMILES for 29-methoxy-2-methylnonacos-1-en-3-one is C=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC.
What is the InChIKey of 29-methoxy-2-methylnonacos-1-en-3-one?
The InChIKey is JLNSQDLKHPUWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O2/c1-30(2)31(32)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33-3/h1,4-29H2,2-3H3.
What are the key properties of 29-methoxy-2-methylnonacos-1-en-3-one?
29-methoxy-2-methylnonacos-1-en-3-one has a molecular weight of 464.82 g/mol, XLogP of 10.53, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 29-methoxy-2-methylnonacos-1-en-3-one is sourced from PubChem (CID 90139531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).