(Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one

C20H28O2 — CID 101337214

IUPAC(Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one
SMILESCCCC/C=C(\C(=O)c1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C20H28O2/c1-2-3-6-15-18(19(21)16-11-7-4-8-12-16)20(22)17-13-9-5-10-14-17/h4,7-8,11-12,15,17,20,22H,2-3,5-6,9-10,13-14H2,1H3/b18-15+
InChIKeyGDLBPOYHDOXWSG-OBGWFSINSA-N
MW300.44 g/mol
LogP4.93
Rot. Bonds7

About (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one

(Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one (PubChem CID 101337214) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one
PubChem CID101337214
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one
SMILESCCCC/C=C(\C(=O)c1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C20H28O2/c1-2-3-6-15-18(19(21)16-11-7-4-8-12-16)20(22)17-13-9-5-10-14-17/h4,7-8,11-12,15,17,20,22H,2-3,5-6,9-10,13-14H2,1H3/b18-15+
InChIKeyGDLBPOYHDOXWSG-OBGWFSINSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one?
The IUPAC name of (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one (CID 101337214) is (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one.
What is the SMILES notation for (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one?
The canonical SMILES for (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one is CCCC/C=C(\C(=O)c1ccccc1)C(O)C1CCCCC1.
What is the InChIKey of (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one?
The InChIKey is GDLBPOYHDOXWSG-OBGWFSINSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-6-15-18(19(21)16-11-7-4-8-12-16)20(22)17-13-9-5-10-14-17/h4,7-8,11-12,15,17,20,22H,2-3,5-6,9-10,13-14H2,1H3/b18-15+.
What are the key properties of (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one?
(Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[cyclohexyl(hydroxy)methyl]-1-phenylhept-2-en-1-one is sourced from PubChem (CID 101337214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).