(E)-1-(2-methoxyphenyl)oct-1-en-3-one

C15H20O2 — CID 135037607

IUPAC(E)-1-(2-methoxyphenyl)oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C15H20O2/c1-3-4-5-9-14(16)12-11-13-8-6-7-10-15(13)17-2/h6-8,10-12H,3-5,9H2,1-2H3/b12-11+
InChIKeyIAADKFSIQOTPBH-VAWYXSNFSA-N
MW232.32 g/mol
LogP3.86
Rot. Bonds7

About (E)-1-(2-methoxyphenyl)oct-1-en-3-one

(E)-1-(2-methoxyphenyl)oct-1-en-3-one (PubChem CID 135037607) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)oct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)oct-1-en-3-one
PubChem CID135037607
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(E)-1-(2-methoxyphenyl)oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C15H20O2/c1-3-4-5-9-14(16)12-11-13-8-6-7-10-15(13)17-2/h6-8,10-12H,3-5,9H2,1-2H3/b12-11+
InChIKeyIAADKFSIQOTPBH-VAWYXSNFSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
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

(Z)-1-(2-methoxyphenyl)non-1-en-3-one
CID 92528941
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one
CID 15094917
[2-[(Z)-3-oxonon-1-enyl]phenyl] (Z)-but-2-enoate
CID 92529134
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 6106605
(E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one
CID 141036182
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)oct-1-en-3-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)oct-1-en-3-one (CID 135037607) is (E)-1-(2-methoxyphenyl)oct-1-en-3-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)oct-1-en-3-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)oct-1-en-3-one is CCCCCC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of (E)-1-(2-methoxyphenyl)oct-1-en-3-one?
The InChIKey is IAADKFSIQOTPBH-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-5-9-14(16)12-11-13-8-6-7-10-15(13)17-2/h6-8,10-12H,3-5,9H2,1-2H3/b12-11+.
What are the key properties of (E)-1-(2-methoxyphenyl)oct-1-en-3-one?
(E)-1-(2-methoxyphenyl)oct-1-en-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)oct-1-en-3-one is sourced from PubChem (CID 135037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).