(E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one

C16H22O3 — CID 10244454

IUPAC(E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one
SMILESCC[C@H](C)/C=C/C(=O)COCc1ccc(OC)cc1
InChIInChI=1S/C16H22O3/c1-4-13(2)5-8-15(17)12-19-11-14-6-9-16(18-3)10-7-14/h5-10,13H,4,11-12H2,1-3H3/b8-5+/t13-/m0/s1
InChIKeyFIVFAHZHMOHJEY-LJLILKBBSA-N
MW262.35 g/mol
LogP3.38
Rot. Bonds8

About (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one

(E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one (PubChem CID 10244454) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one.

Molecular Properties

Compound Name(E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one
PubChem CID10244454
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one
SMILESCC[C@H](C)/C=C/C(=O)COCc1ccc(OC)cc1
InChIInChI=1S/C16H22O3/c1-4-13(2)5-8-15(17)12-19-11-14-6-9-16(18-3)10-7-14/h5-10,13H,4,11-12H2,1-3H3/b8-5+/t13-/m0/s1
InChIKeyFIVFAHZHMOHJEY-LJLILKBBSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
[(4E)-6-ethoxyhepta-4,6-dien-3-yl] 2-[(4-methoxyphenyl)methoxy]acetate
CID 101072466
(2R)-1-[(4-methoxyphenyl)methoxy]-2-methylhexan-3-one
CID 101074117
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
CID 56651391
(Z)-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enal
CID 10657341
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal
CID 101450016
1-(2-ethylbut-3-enoxymethyl)-4-methoxybenzene
CID 101467389
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760

Frequently Asked Questions

What is the IUPAC name of (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one?
The IUPAC name of (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one (CID 10244454) is (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one.
What is the SMILES notation for (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one?
The canonical SMILES for (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one is CC[C@H](C)/C=C/C(=O)COCc1ccc(OC)cc1.
What is the InChIKey of (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one?
The InChIKey is FIVFAHZHMOHJEY-LJLILKBBSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-13(2)5-8-15(17)12-19-11-14-6-9-16(18-3)10-7-14/h5-10,13H,4,11-12H2,1-3H3/b8-5+/t13-/m0/s1.
What are the key properties of (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one?
(E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-one is sourced from PubChem (CID 10244454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).