5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one

C18H30O — CID 15543743

IUPAC5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one
SMILESC=C1C(CCC)=C(CCC)C(=O)C1CCCCCC
InChIInChI=1S/C18H30O/c1-5-8-9-10-13-16-14(4)15(11-6-2)17(12-7-3)18(16)19/h16H,4-13H2,1-3H3
InChIKeyKJDIAWOOOITKOG-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.61
Rot. Bonds9

About 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one

5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one (PubChem CID 15543743) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one
PubChem CID15543743
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one
SMILESC=C1C(CCC)=C(CCC)C(=O)C1CCCCCC
InChIInChI=1S/C18H30O/c1-5-8-9-10-13-16-14(4)15(11-6-2)17(12-7-3)18(16)19/h16H,4-13H2,1-3H3
InChIKeyKJDIAWOOOITKOG-UHFFFAOYSA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-4-methylideneoxolane-2,5-dione
CID 156581153
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CID 87532887
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CID 173435427
2-octylcyclohexane-1,3-dione
CID 102322610
4-methylidene-3-octylisochromen-1-one
CID 10826080
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
2-undecylimidazolidin-4-one
CID 175066208
3-tridecyl-3H-furan-2-one
CID 19433188
4-methylidene-5-pentylimidazolidin-2-one
CID 174379713
4-decylcyclohexan-1-one
CID 13479948
1,3-dimethyl-5-pentyl-1,3-diazinane-2,4,6-trione
CID 67314603
2-pentadecylcyclopropan-1-one
CID 70874004

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one?
The IUPAC name of 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one (CID 15543743) is 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one.
What is the SMILES notation for 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one?
The canonical SMILES for 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one is C=C1C(CCC)=C(CCC)C(=O)C1CCCCCC.
What is the InChIKey of 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one?
The InChIKey is KJDIAWOOOITKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-5-8-9-10-13-16-14(4)15(11-6-2)17(12-7-3)18(16)19/h16H,4-13H2,1-3H3.
What are the key properties of 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one?
5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one has a molecular weight of 262.44 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-methylidene-2,3-dipropylcyclopent-2-en-1-one is sourced from PubChem (CID 15543743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).