1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one

C15H22O — CID 10966003

IUPAC1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
SMILESC=C/C=C(\C)[C@H]1CCCC[C@@H]1CC(=O)C=C
InChIInChI=1S/C15H22O/c1-4-8-12(3)15-10-7-6-9-13(15)11-14(16)5-2/h4-5,8,13,15H,1-2,6-7,9-11H2,3H3/b12-8+/t13-,15-/m1/s1
InChIKeyQWBHRPRGHUAOPL-OSEPDQNXSA-N
MW218.34 g/mol
LogP4.07
Rot. Bonds5

About 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one

1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one (PubChem CID 10966003) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
PubChem CID10966003
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
SMILESC=C/C=C(\C)[C@H]1CCCC[C@@H]1CC(=O)C=C
InChIInChI=1S/C15H22O/c1-4-8-12(3)15-10-7-6-9-13(15)11-14(16)5-2/h4-5,8,13,15H,1-2,6-7,9-11H2,3H3/b12-8+/t13-,15-/m1/s1
InChIKeyQWBHRPRGHUAOPL-OSEPDQNXSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one with MolForge

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Related Compounds

1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
CID 15474462
(E)-4-(4-methylphenyl)-1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-ol
CID 100973622
1-cyclopropylbut-3-en-2-one
CID 66652503
1-(cyclopentylamino)but-3-en-2-one
CID 116559036
cis-(1R,2S)-2-(2-oxohex-5-enyl)cyclohexane-1-carboxylic acid
CID 58070902
ethane;1-(2-methylidenehex-5-enyl)-2-prop-1-en-2-ylcyclohexane
CID 142933953
(E)-4-(4-methylphenyl)sulfonyl-1-[(1R,2S)-2-[(2Z,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
CID 11812847
1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325604
1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone
CID 45086319
1-piperidin-4-ylbut-3-en-2-one
CID 116559893
2-hept-6-enylcyclohexane-1-carboxylic acid
CID 107010655
ethane;methyl cyclohexanecarboxylate;(3Z)-3-methylhexa-1,3,5-triene
CID 143623579

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The IUPAC name of 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one (CID 10966003) is 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one.
What is the SMILES notation for 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The canonical SMILES for 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one is C=C/C=C(\C)[C@H]1CCCC[C@@H]1CC(=O)C=C.
What is the InChIKey of 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The InChIKey is QWBHRPRGHUAOPL-OSEPDQNXSA-N. The full InChI is InChI=1S/C15H22O/c1-4-8-12(3)15-10-7-6-9-13(15)11-14(16)5-2/h4-5,8,13,15H,1-2,6-7,9-11H2,3H3/b12-8+/t13-,15-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one has a molecular weight of 218.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(2E)-penta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 10966003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).