(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one

C14H18O3 — CID 121458348

IUPAC(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
SMILESC/C=C\C(=O)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C14H18O3/c1-4-5-14(15)11(2)17-10-12-6-8-13(16-3)9-7-12/h4-9,11H,10H2,1-3H3/b5-4-/t11-/m0/s1
InChIKeyXYTPRSKFQZUCRE-WYGGZMRJSA-N
MW234.30 g/mol
LogP2.75
Rot. Bonds6

About (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one

(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one (PubChem CID 121458348) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one.

Molecular Properties

Compound Name(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
PubChem CID121458348
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
SMILESC/C=C\C(=O)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C14H18O3/c1-4-5-14(15)11(2)17-10-12-6-8-13(16-3)9-7-12/h4-9,11H,10H2,1-3H3/b5-4-/t11-/m0/s1
InChIKeyXYTPRSKFQZUCRE-WYGGZMRJSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 78069334
propan-2-yl (2S)-2-[(4-methoxyphenyl)methoxy]propanoate
CID 141491206
(2S)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylpropanamide
CID 11425295
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948
[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
CID 10893760
(E)-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
CID 81370657
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one?
The IUPAC name of (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one (CID 121458348) is (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one.
What is the SMILES notation for (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one?
The canonical SMILES for (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one is C/C=C\C(=O)[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one?
The InChIKey is XYTPRSKFQZUCRE-WYGGZMRJSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-5-14(15)11(2)17-10-12-6-8-13(16-3)9-7-12/h4-9,11H,10H2,1-3H3/b5-4-/t11-/m0/s1.
What are the key properties of (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one?
(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one has a molecular weight of 234.30 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one is sourced from PubChem (CID 121458348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).