(4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one

C20H28O2 — CID 11449450

IUPAC(4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one
SMILESCO[C@]1(C#CC2CCCCC2)C=C(C2CCCCC2)C(=O)C1
InChIInChI=1S/C20H28O2/c1-22-20(13-12-16-8-4-2-5-9-16)14-18(19(21)15-20)17-10-6-3-7-11-17/h14,16-17H,2-11,15H2,1H3/t20-/m1/s1
InChIKeyUHLQECBTHSQJQO-HXUWFJFHSA-N
MW300.44 g/mol
LogP4.43
Rot. Bonds2

About (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one

(4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one (PubChem CID 11449450) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one
PubChem CID11449450
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one
SMILESCO[C@]1(C#CC2CCCCC2)C=C(C2CCCCC2)C(=O)C1
InChIInChI=1S/C20H28O2/c1-22-20(13-12-16-8-4-2-5-9-16)14-18(19(21)15-20)17-10-6-3-7-11-17/h14,16-17H,2-11,15H2,1H3/t20-/m1/s1
InChIKeyUHLQECBTHSQJQO-HXUWFJFHSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one with MolForge

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Related Compounds

2-Cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one
CID 72965976
4-Hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one
CID 139248714
(4S)-2-cyclohexyl-4-methoxycyclopent-2-en-1-one
CID 11469614
(4S)-4-hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one
CID 101198644

Frequently Asked Questions

What is the IUPAC name of (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one?
The IUPAC name of (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one (CID 11449450) is (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one.
What is the SMILES notation for (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one?
The canonical SMILES for (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one is CO[C@]1(C#CC2CCCCC2)C=C(C2CCCCC2)C(=O)C1.
What is the InChIKey of (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one?
The InChIKey is UHLQECBTHSQJQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28O2/c1-22-20(13-12-16-8-4-2-5-9-16)14-18(19(21)15-20)17-10-6-3-7-11-17/h14,16-17H,2-11,15H2,1H3/t20-/m1/s1.
What are the key properties of (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one?
(4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-cyclohexyl-4-(2-cyclohexylethynyl)-4-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 11449450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).