(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one

C18H24O2 — CID 11459971

IUPAC(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one
SMILESC[C@@H](C(=O)/C=C/c1ccccc1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C18H24O2/c1-14(18(20)16-10-6-3-7-11-16)17(19)13-12-15-8-4-2-5-9-15/h2,4-5,8-9,12-14,16,18,20H,3,6-7,10-11H2,1H3/b13-12+/t14-,18+/m0/s1
InChIKeyKPCMFJJQDPQDRS-VRSLPICJSA-N
MW272.39 g/mol
LogP3.85
Rot. Bonds5

About (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one

(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one (PubChem CID 11459971) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one
PubChem CID11459971
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one
SMILESC[C@@H](C(=O)/C=C/c1ccccc1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C18H24O2/c1-14(18(20)16-10-6-3-7-11-16)17(19)13-12-15-8-4-2-5-9-15/h2,4-5,8-9,12-14,16,18,20H,3,6-7,10-11H2,1H3/b13-12+/t14-,18+/m0/s1
InChIKeyKPCMFJJQDPQDRS-VRSLPICJSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
(E)-3-(4-aminophenyl)-N-[(1S)-1-cyclohexylethyl]prop-2-enamide
CID 115344773
(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-one
CID 5471631
4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
CID 57235481
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
N-[(E)-3-oxo-5-phenylpent-4-en-2-yl]acetamide
CID 11680133
(3E)-N-cyclohexyl-4-phenyl-2-propan-2-ylbuta-1,3-dien-1-imine
CID 11761331
(E)-2-cyclopentyl-5-phenylpent-4-enoic acid
CID 112569291
(1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol
CID 101265602

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one?
The IUPAC name of (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one (CID 11459971) is (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one.
What is the SMILES notation for (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one?
The canonical SMILES for (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one is C[C@@H](C(=O)/C=C/c1ccccc1)[C@@H](O)C1CCCCC1.
What is the InChIKey of (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one?
The InChIKey is KPCMFJJQDPQDRS-VRSLPICJSA-N. The full InChI is InChI=1S/C18H24O2/c1-14(18(20)16-10-6-3-7-11-16)17(19)13-12-15-8-4-2-5-9-15/h2,4-5,8-9,12-14,16,18,20H,3,6-7,10-11H2,1H3/b13-12+/t14-,18+/m0/s1.
What are the key properties of (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one?
(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one has a molecular weight of 272.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one is sourced from PubChem (CID 11459971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).