3-methylhexadec-1-en-4-one

C17H32O — CID 15633952

IUPAC3-methylhexadec-1-en-4-one
SMILESC=CC(C)C(=O)CCCCCCCCCCCC
InChIInChI=1S/C17H32O/c1-4-6-7-8-9-10-11-12-13-14-15-17(18)16(3)5-2/h5,16H,2,4,6-15H2,1,3H3
InChIKeyWOIDERHMELGFPO-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.69
Rot. Bonds13

About 3-methylhexadec-1-en-4-one

3-methylhexadec-1-en-4-one (PubChem CID 15633952) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 3-methylhexadec-1-en-4-one.

Molecular Properties

Compound Name3-methylhexadec-1-en-4-one
PubChem CID15633952
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name3-methylhexadec-1-en-4-one
SMILESC=CC(C)C(=O)CCCCCCCCCCCC
InChIInChI=1S/C17H32O/c1-4-6-7-8-9-10-11-12-13-14-15-17(18)16(3)5-2/h5,16H,2,4,6-15H2,1,3H3
InChIKeyWOIDERHMELGFPO-UHFFFAOYSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-ethenyldocosan-7-one
CID 142765848
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
1-imino-2-methylnonan-3-one
CID 123586510
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
2-hydroxyicosan-3-one
CID 57023276
4-aminotetradec-1-en-5-one
CID 116606806
diethyl 2-dodecanoyl-3-ethenylbutanedioate
CID 88764736
ethenol;octadecanoic acid
CID 87216470
2-methyl-3-oxoheptanal
CID 89327816
2-chloroheptadecan-3-one
CID 88651520
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260

Frequently Asked Questions

What is the IUPAC name of 3-methylhexadec-1-en-4-one?
The IUPAC name of 3-methylhexadec-1-en-4-one (CID 15633952) is 3-methylhexadec-1-en-4-one.
What is the SMILES notation for 3-methylhexadec-1-en-4-one?
The canonical SMILES for 3-methylhexadec-1-en-4-one is C=CC(C)C(=O)CCCCCCCCCCCC.
What is the InChIKey of 3-methylhexadec-1-en-4-one?
The InChIKey is WOIDERHMELGFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-4-6-7-8-9-10-11-12-13-14-15-17(18)16(3)5-2/h5,16H,2,4,6-15H2,1,3H3.
What are the key properties of 3-methylhexadec-1-en-4-one?
3-methylhexadec-1-en-4-one has a molecular weight of 252.44 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexadec-1-en-4-one is sourced from PubChem (CID 15633952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).