(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one

C14H18O3 — CID 58700020

IUPAC(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one
SMILESCC/C(O)=C/C(=O)CCOCc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-13(15)10-14(16)8-9-17-11-12-6-4-3-5-7-12/h3-7,10,15H,2,8-9,11H2,1H3/b13-10-
InChIKeyAICZWOVAKRKZMI-RAXLEYEMSA-N
MW234.30 g/mol
LogP3.01
Rot. Bonds7

About (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one

(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one (PubChem CID 58700020) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one.

Molecular Properties

Compound Name(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one
PubChem CID58700020
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one
SMILESCC/C(O)=C/C(=O)CCOCc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-13(15)10-14(16)8-9-17-11-12-6-4-3-5-7-12/h3-7,10,15H,2,8-9,11H2,1H3/b13-10-
InChIKeyAICZWOVAKRKZMI-RAXLEYEMSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylmethoxyhexane-3,4-dione
CID 561127
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
2-oxo-5-phenylmethoxypentanal
CID 166844444
acetic acid;butoxymethylbenzene
CID 139463153
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
N-ethylsulfonyl-3-phenylmethoxypropanamide
CID 156816974
acetic acid;phenylmethoxymethylbenzene
CID 175214238
[(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate
CID 23649615
3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene
CID 11526775

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one?
The IUPAC name of (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one (CID 58700020) is (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one.
What is the SMILES notation for (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one?
The canonical SMILES for (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one is CC/C(O)=C/C(=O)CCOCc1ccccc1.
What is the InChIKey of (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one?
The InChIKey is AICZWOVAKRKZMI-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-13(15)10-14(16)8-9-17-11-12-6-4-3-5-7-12/h3-7,10,15H,2,8-9,11H2,1H3/b13-10-.
What are the key properties of (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one?
(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one has a molecular weight of 234.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one is sourced from PubChem (CID 58700020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).