(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one

C16H22O3 — CID 58932908

IUPAC(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
SMILESCOc1ccc(COC/C=C/C(C)(C)C(C)=O)cc1
InChIInChI=1S/C16H22O3/c1-13(17)16(2,3)10-5-11-19-12-14-6-8-15(18-4)9-7-14/h5-10H,11-12H2,1-4H3/b10-5+
InChIKeyFBULFOZLBWOVRC-BJMVGYQFSA-N
MW262.35 g/mol
LogP3.38
Rot. Bonds7

About (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one

(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one (PubChem CID 58932908) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one.

Molecular Properties

Compound Name(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
PubChem CID58932908
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
SMILESCOc1ccc(COC/C=C/C(C)(C)C(C)=O)cc1
InChIInChI=1S/C16H22O3/c1-13(17)16(2,3)10-5-11-19-12-14-6-8-15(18-4)9-7-14/h5-10H,11-12H2,1-4H3/b10-5+
InChIKeyFBULFOZLBWOVRC-BJMVGYQFSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
1-[[(Z)-3-iodoprop-2-enoxy]methyl]-4-methoxybenzene
CID 57408009
4-[(4-methoxyphenyl)methoxy]but-2-enyl butanoate
CID 150190226
(E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
CID 11192974
[(Z)-4-phenylmethoxybut-2-enyl] 2-(4-methoxyphenyl)acetate
CID 101184767
[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enyl] 2-diazoacetate
CID 140503961
(E)-6-[(4-methoxyphenyl)methoxy]hex-3-en-2-one
CID 10752160
(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal
CID 101450016
2,4-dimethoxy-1-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]benzene
CID 11174476
2-methoxy-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]phenol
CID 140835234
(3R,4S)-4-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]-N,N,N',N',3-pentamethyl-3-(phenylmethoxymethyl)hexanediamide
CID 102263092
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one?
The IUPAC name of (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one (CID 58932908) is (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one.
What is the SMILES notation for (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one?
The canonical SMILES for (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one is COc1ccc(COC/C=C/C(C)(C)C(C)=O)cc1.
What is the InChIKey of (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one?
The InChIKey is FBULFOZLBWOVRC-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H22O3/c1-13(17)16(2,3)10-5-11-19-12-14-6-8-15(18-4)9-7-14/h5-10H,11-12H2,1-4H3/b10-5+.
What are the key properties of (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one?
(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one is sourced from PubChem (CID 58932908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).