3-(2-phenylmethoxyethyl)hept-6-en-2-one

C16H22O2 — CID 102459142

IUPAC3-(2-phenylmethoxyethyl)hept-6-en-2-one
SMILESC=CCCC(CCOCc1ccccc1)C(C)=O
InChIInChI=1S/C16H22O2/c1-3-4-10-16(14(2)17)11-12-18-13-15-8-6-5-7-9-15/h3,5-9,16H,1,4,10-13H2,2H3
InChIKeyAJRRWAKGBJPANF-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.76
Rot. Bonds9

About 3-(2-phenylmethoxyethyl)hept-6-en-2-one

3-(2-phenylmethoxyethyl)hept-6-en-2-one (PubChem CID 102459142) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(2-phenylmethoxyethyl)hept-6-en-2-one.

Molecular Properties

Compound Name3-(2-phenylmethoxyethyl)hept-6-en-2-one
PubChem CID102459142
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-(2-phenylmethoxyethyl)hept-6-en-2-one
SMILESC=CCCC(CCOCc1ccccc1)C(C)=O
InChIInChI=1S/C16H22O2/c1-3-4-10-16(14(2)17)11-12-18-13-15-8-6-5-7-9-15/h3,5-9,16H,1,4,10-13H2,2H3
InChIKeyAJRRWAKGBJPANF-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.76
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

(3R)-1-phenylmethoxyhept-6-en-3-ol
CID 59371366
[(3Z)-3-methyl-6-prop-1-en-2-yldeca-3,9-dienoxy]methylbenzene
CID 23256565
(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
benzyl 2-methylhex-5-enoate
CID 14713099
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
N-benzyl-N-[(3R)-5-phenylmethoxypent-1-en-3-yl]pent-4-enamide
CID 23583833
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
prop-2-enyl N-[(2R)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate
CID 54266067

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylmethoxyethyl)hept-6-en-2-one?
The IUPAC name of 3-(2-phenylmethoxyethyl)hept-6-en-2-one (CID 102459142) is 3-(2-phenylmethoxyethyl)hept-6-en-2-one.
What is the SMILES notation for 3-(2-phenylmethoxyethyl)hept-6-en-2-one?
The canonical SMILES for 3-(2-phenylmethoxyethyl)hept-6-en-2-one is C=CCCC(CCOCc1ccccc1)C(C)=O.
What is the InChIKey of 3-(2-phenylmethoxyethyl)hept-6-en-2-one?
The InChIKey is AJRRWAKGBJPANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-10-16(14(2)17)11-12-18-13-15-8-6-5-7-9-15/h3,5-9,16H,1,4,10-13H2,2H3.
What are the key properties of 3-(2-phenylmethoxyethyl)hept-6-en-2-one?
3-(2-phenylmethoxyethyl)hept-6-en-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyethyl)hept-6-en-2-one is sourced from PubChem (CID 102459142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).