2-methylhentriacont-1-en-3-one

C32H62O — CID 153436335

IUPAC2-methylhentriacont-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C32H62O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(33)31(2)3/h2,4-30H2,1,3H3
InChIKeyMRXHPRFVHWMIGZ-UHFFFAOYSA-N
MW462.85 g/mol
LogP11.68
Rot. Bonds28

About 2-methylhentriacont-1-en-3-one

2-methylhentriacont-1-en-3-one (PubChem CID 153436335) has the molecular formula C32H62O and a molecular weight of 462.85 g/mol. Its IUPAC name is 2-methylhentriacont-1-en-3-one.

Molecular Properties

Compound Name2-methylhentriacont-1-en-3-one
PubChem CID153436335
Molecular FormulaC32H62O
Molecular Weight462.85 g/mol
Exact Mass462.48
IUPAC Name2-methylhentriacont-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C32H62O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(33)31(2)3/h2,4-30H2,1,3H3
InChIKeyMRXHPRFVHWMIGZ-UHFFFAOYSA-N
XLogP11.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

2-methyltridec-1-en-3-one
CID 91110358
2-methylnonadec-1-en-3-one
CID 150628128
ethane;2-methyldodec-1-en-3-one
CID 143443601
2-methyloct-1-en-3-one
CID 12585814
heptane;2-methylpent-1-en-3-one
CID 142189704
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
11-methylidenetricosan-12-one
CID 146586592
2-fluorohexadec-1-en-3-one
CID 132521412
19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate
CID 87789513
copper;dodecanoate;2-methylprop-2-enoate
CID 130339555
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105

Frequently Asked Questions

What is the IUPAC name of 2-methylhentriacont-1-en-3-one?
The IUPAC name of 2-methylhentriacont-1-en-3-one (CID 153436335) is 2-methylhentriacont-1-en-3-one.
What is the SMILES notation for 2-methylhentriacont-1-en-3-one?
The canonical SMILES for 2-methylhentriacont-1-en-3-one is C=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methylhentriacont-1-en-3-one?
The InChIKey is MRXHPRFVHWMIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(33)31(2)3/h2,4-30H2,1,3H3.
What are the key properties of 2-methylhentriacont-1-en-3-one?
2-methylhentriacont-1-en-3-one has a molecular weight of 462.85 g/mol, XLogP of 11.68, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhentriacont-1-en-3-one is sourced from PubChem (CID 153436335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).