4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one

C17H28O2 — CID 10024222

IUPAC4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one
SMILESC=C1C(=O)C(C)=C(CCCCCCCC)C1(C)OC
InChIInChI=1S/C17H28O2/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5/h3,6-12H2,1-2,4-5H3
InChIKeyPBARHFSCISTBPX-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.60
Rot. Bonds8

About 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one

4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one (PubChem CID 10024222) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one
PubChem CID10024222
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one
SMILESC=C1C(=O)C(C)=C(CCCCCCCC)C1(C)OC
InChIInChI=1S/C17H28O2/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5/h3,6-12H2,1-2,4-5H3
InChIKeyPBARHFSCISTBPX-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.60
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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Related Compounds

(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-one
CID 71453698
(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190722
14-Methoxytricyclo[10.3.1.01,14]hexadec-12-en-16-one
CID 11277022
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
4-Butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one
CID 134922555
2-(Cyclohexen-1-yl)-4-methoxy-4-methylcyclopent-2-en-1-one
CID 139248711
4-Hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one
CID 139248714
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686223
(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one
CID 11057650
4-Methoxy-2,3-dipentylcyclopent-2-en-1-one
CID 21677001
(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507136
(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507301

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one?
The IUPAC name of 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one (CID 10024222) is 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one.
What is the SMILES notation for 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one?
The canonical SMILES for 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one is C=C1C(=O)C(C)=C(CCCCCCCC)C1(C)OC.
What is the InChIKey of 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one?
The InChIKey is PBARHFSCISTBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5/h3,6-12H2,1-2,4-5H3.
What are the key properties of 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one?
4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one is sourced from PubChem (CID 10024222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).