(E)-1-(2-methoxyphenyl)hept-2-en-1-one

C14H18O2 — CID 19567082

IUPAC(E)-1-(2-methoxyphenyl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)c1ccccc1OC
InChIInChI=1S/C14H18O2/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h6-11H,3-5H2,1-2H3/b10-6+
InChIKeyPIGQXKDEICFHDH-UXBLZVDNSA-N
MW218.30 g/mol
LogP3.62
Rot. Bonds6

About (E)-1-(2-methoxyphenyl)hept-2-en-1-one

(E)-1-(2-methoxyphenyl)hept-2-en-1-one (PubChem CID 19567082) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)hept-2-en-1-one
PubChem CID19567082
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-1-(2-methoxyphenyl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)c1ccccc1OC
InChIInChI=1S/C14H18O2/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h6-11H,3-5H2,1-2H3/b10-6+
InChIKeyPIGQXKDEICFHDH-UXBLZVDNSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.62
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

(E)-1-(2-hydroxyphenyl)dodec-2-en-1-one
CID 14840067
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CID 19566910
(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 71593856
CID 175447632
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(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
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1-(2-methoxyphenyl)undecan-1-one
CID 63411736
1-(2-methylphenyl)hex-2-en-1-one
CID 66890387
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
(E)-1-(2-propan-2-yloxyphenyl)pent-2-en-1-one
CID 103454235
1-methoxy-2-[(E)-undec-2-en-2-yl]benzene
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CID 15664665
3-(2-undec-2-enoylphenyl)propanamide
CID 141158106

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)hept-2-en-1-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)hept-2-en-1-one (CID 19567082) is (E)-1-(2-methoxyphenyl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)hept-2-en-1-one is CCCC/C=C/C(=O)c1ccccc1OC.
What is the InChIKey of (E)-1-(2-methoxyphenyl)hept-2-en-1-one?
The InChIKey is PIGQXKDEICFHDH-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h6-11H,3-5H2,1-2H3/b10-6+.
What are the key properties of (E)-1-(2-methoxyphenyl)hept-2-en-1-one?
(E)-1-(2-methoxyphenyl)hept-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)hept-2-en-1-one is sourced from PubChem (CID 19567082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).