(Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one

C16H21ClO2 — CID 16726965

IUPAC(Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one
SMILESCCCC/C=C(\C(=O)CC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO2/c1-3-5-6-7-14(15(18)4-2)16(19)12-8-10-13(17)11-9-12/h7-11,16,19H,3-6H2,1-2H3/b14-7+
InChIKeyXNPFDIOBLATXPF-VGOFMYFVSA-N
MW280.80 g/mol
LogP4.47
Rot. Bonds7

About (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one

(Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one (PubChem CID 16726965) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one.

Molecular Properties

Compound Name(Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one
PubChem CID16726965
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name(Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one
SMILESCCCC/C=C(\C(=O)CC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO2/c1-3-5-6-7-14(15(18)4-2)16(19)12-8-10-13(17)11-9-12/h7-11,16,19H,3-6H2,1-2H3/b14-7+
InChIKeyXNPFDIOBLATXPF-VGOFMYFVSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.47
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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Related Compounds

ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
N-[2-(4-chlorophenyl)-2-hydroxyethyl]nonanamide
CID 86076853
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
N-[(1R)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]hexanamide
CID 95775930
(E)-1-(4-chlorophenyl)non-2-en-1-ol
CID 11184335
methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101068971
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
CID 175136875
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one?
The IUPAC name of (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one (CID 16726965) is (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one.
What is the SMILES notation for (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one?
The canonical SMILES for (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one is CCCC/C=C(\C(=O)CC)C(O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one?
The InChIKey is XNPFDIOBLATXPF-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-3-5-6-7-14(15(18)4-2)16(19)12-8-10-13(17)11-9-12/h7-11,16,19H,3-6H2,1-2H3/b14-7+.
What are the key properties of (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one?
(Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one has a molecular weight of 280.80 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one is sourced from PubChem (CID 16726965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).