5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one

C15H17ClO2 — CID 23631042

IUPAC5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one
SMILESC=CCC(O)(CC(=O)C(=C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2/c1-4-9-15(18,10-14(17)11(2)3)12-5-7-13(16)8-6-12/h4-8,18H,1-2,9-10H2,3H3
InChIKeyWYZUFCZCEPZWBT-UHFFFAOYSA-N
MW264.75 g/mol
LogP3.64
Rot. Bonds6

About 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one

5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one (PubChem CID 23631042) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one
PubChem CID23631042
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one
SMILESC=CCC(O)(CC(=O)C(=C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2/c1-4-9-15(18,10-14(17)11(2)3)12-5-7-13(16)8-6-12/h4-8,18H,1-2,9-10H2,3H3
InChIKeyWYZUFCZCEPZWBT-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 6617
Fenpentadiol
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CID 3045878
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CID 74808
Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 89439
3-(4-Chlorophenyl)-3-hydroxypropanoic acid
CID 11390037
2-(4-Chlorophenyl)butan-2-ol
CID 15590446
2-(2-Chlorophenyl)-2-hydroxycyclohexan-1-one
CID 129318411
2-[(2-Chlorophenyl)-hydroxymethyl]pent-1-en-3-one
CID 11957929
Methyl 2-[(4-chlorophenyl)(hydroxy)methyl]prop-2-enoate
CID 10376430
1-(4-Chlorophenyl)-5-hydroxyoctan-3-one
CID 156014244
3-Buten-2-one, 3-[(4-chlorophenyl)hydroxymethyl]-
CID 11790495

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one?
The IUPAC name of 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one (CID 23631042) is 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one is C=CCC(O)(CC(=O)C(=C)C)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one?
The InChIKey is WYZUFCZCEPZWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-4-9-15(18,10-14(17)11(2)3)12-5-7-13(16)8-6-12/h4-8,18H,1-2,9-10H2,3H3.
What are the key properties of 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one?
5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one has a molecular weight of 264.75 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one is sourced from PubChem (CID 23631042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).