(4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one

C18H28O2 — CID 101198644

IUPAC(4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC#C[C@@]1(OC)C=C(CCCCC)C(=O)C1
InChIInChI=1S/C18H28O2/c1-4-6-8-9-11-13-18(20-3)14-16(17(19)15-18)12-10-7-5-2/h14H,4-10,12,15H2,1-3H3/t18-/m1/s1
InChIKeyUUNZZBJHGHYJGZ-GOSISDBHSA-N
MW276.42 g/mol
LogP4.43
Rot. Bonds8

About (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one

(4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one (PubChem CID 101198644) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one
PubChem CID101198644
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC#C[C@@]1(OC)C=C(CCCCC)C(=O)C1
InChIInChI=1S/C18H28O2/c1-4-6-8-9-11-13-18(20-3)14-16(17(19)15-18)12-10-7-5-2/h14H,4-10,12,15H2,1-3H3/t18-/m1/s1
InChIKeyUUNZZBJHGHYJGZ-GOSISDBHSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one
CID 72965976
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
4-[(2-Methylpropan-2-yl)oxy]-2-(2-oxononyl)cyclopent-2-en-1-one
CID 53814065
Tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate
CID 73227090
3-Butyl-5-methanidylidene-4-methoxy-4-methylcyclopent-2-en-1-one;chloropalladium(1+)
CID 9997052
3-Butyl-4-methoxy-4-methyl-5-methylidenecyclopent-2-en-1-one
CID 9997053
Chloropalladium(1+);5-methanidylidene-4-methoxy-2,4-dimethyl-3-octylcyclopent-2-en-1-one
CID 10024221
4-Methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one
CID 10024222
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
CID 10029226
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
CID 10031071
3-Butyl-5-methanidylidene-4-methoxy-2,4-dimethylcyclopent-2-en-1-one;chloropalladium(1+)
CID 10043388

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one?
The IUPAC name of (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one (CID 101198644) is (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one is CCCCCC#C[C@@]1(OC)C=C(CCCCC)C(=O)C1.
What is the InChIKey of (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one?
The InChIKey is UUNZZBJHGHYJGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-6-8-9-11-13-18(20-3)14-16(17(19)15-18)12-10-7-5-2/h14H,4-10,12,15H2,1-3H3/t18-/m1/s1.
What are the key properties of (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one?
(4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one has a molecular weight of 276.42 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 101198644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).