1-methoxy-1-phenylhept-6-en-2-one

C14H18O2 — CID 116751531

IUPAC1-methoxy-1-phenylhept-6-en-2-one
SMILESC=CCCCC(=O)C(OC)c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-4-6-11-13(15)14(16-2)12-9-7-5-8-10-12/h3,5,7-10,14H,1,4,6,11H2,2H3
InChIKeyVQSJKLOVCFLTSI-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.30
Rot. Bonds7

About 1-methoxy-1-phenylhept-6-en-2-one

1-methoxy-1-phenylhept-6-en-2-one (PubChem CID 116751531) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-methoxy-1-phenylhept-6-en-2-one.

Molecular Properties

Compound Name1-methoxy-1-phenylhept-6-en-2-one
PubChem CID116751531
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-methoxy-1-phenylhept-6-en-2-one
SMILESC=CCCCC(=O)C(OC)c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-4-6-11-13(15)14(16-2)12-9-7-5-8-10-12/h3,5,7-10,14H,1,4,6,11H2,2H3
InChIKeyVQSJKLOVCFLTSI-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1,5-diphenylpentan-2-one
CID 116751355
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
1,1-dimethoxyhept-6-en-2-one
CID 79492734
CID 59883683
CID 59883683
benzylbenzene;hex-5-enoic acid
CID 70412455
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
(2R)-2-methoxy-2-phenylethanethioic S-acid
CID 10910184
2-methoxy-2-phenylacetate
CID 4569340
2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid
CID 19933775
[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
CID 11058683
3-ethyl-1-methoxy-1-phenylpentan-2-one
CID 116751408

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-phenylhept-6-en-2-one?
The IUPAC name of 1-methoxy-1-phenylhept-6-en-2-one (CID 116751531) is 1-methoxy-1-phenylhept-6-en-2-one.
What is the SMILES notation for 1-methoxy-1-phenylhept-6-en-2-one?
The canonical SMILES for 1-methoxy-1-phenylhept-6-en-2-one is C=CCCCC(=O)C(OC)c1ccccc1.
What is the InChIKey of 1-methoxy-1-phenylhept-6-en-2-one?
The InChIKey is VQSJKLOVCFLTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-6-11-13(15)14(16-2)12-9-7-5-8-10-12/h3,5,7-10,14H,1,4,6,11H2,2H3.
What are the key properties of 1-methoxy-1-phenylhept-6-en-2-one?
1-methoxy-1-phenylhept-6-en-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-phenylhept-6-en-2-one is sourced from PubChem (CID 116751531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).