2-methylnonadec-1-en-3-one

C20H38O — CID 150628128

IUPAC2-methylnonadec-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C20H38O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)19(2)3/h2,4-18H2,1,3H3
InChIKeyIXHVRWYWKWBYAH-UHFFFAOYSA-N
MW294.52 g/mol
LogP7.00
Rot. Bonds16

About 2-methylnonadec-1-en-3-one

2-methylnonadec-1-en-3-one (PubChem CID 150628128) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 2-methylnonadec-1-en-3-one.

Molecular Properties

Compound Name2-methylnonadec-1-en-3-one
PubChem CID150628128
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name2-methylnonadec-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C20H38O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)19(2)3/h2,4-18H2,1,3H3
InChIKeyIXHVRWYWKWBYAH-UHFFFAOYSA-N
XLogP7.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 57.00
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-methylhentriacont-1-en-3-one
CID 153436335
2-methyltridec-1-en-3-one
CID 91110358
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-methylnonadec-1-en-3-one?
The IUPAC name of 2-methylnonadec-1-en-3-one (CID 150628128) is 2-methylnonadec-1-en-3-one.
What is the SMILES notation for 2-methylnonadec-1-en-3-one?
The canonical SMILES for 2-methylnonadec-1-en-3-one is C=C(C)C(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methylnonadec-1-en-3-one?
The InChIKey is IXHVRWYWKWBYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)19(2)3/h2,4-18H2,1,3H3.
What are the key properties of 2-methylnonadec-1-en-3-one?
2-methylnonadec-1-en-3-one has a molecular weight of 294.52 g/mol, XLogP of 7.00, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnonadec-1-en-3-one is sourced from PubChem (CID 150628128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).