7-(3-propoxyphenyl)heptan-3-one

C16H24O2 — CID 157062342

IUPAC7-(3-propoxyphenyl)heptan-3-one
SMILESCCCOc1cccc(CCCCC(=O)CC)c1
InChIInChI=1S/C16H24O2/c1-3-12-18-16-11-7-9-14(13-16)8-5-6-10-15(17)4-2/h7,9,11,13H,3-6,8,10,12H2,1-2H3
InChIKeyCKMGKAVHGNUXLM-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.17
Rot. Bonds9

About 7-(3-propoxyphenyl)heptan-3-one

7-(3-propoxyphenyl)heptan-3-one (PubChem CID 157062342) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 7-(3-propoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name7-(3-propoxyphenyl)heptan-3-one
PubChem CID157062342
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name7-(3-propoxyphenyl)heptan-3-one
SMILESCCCOc1cccc(CCCCC(=O)CC)c1
InChIInChI=1S/C16H24O2/c1-3-12-18-16-11-7-9-14(13-16)8-5-6-10-15(17)4-2/h7,9,11,13H,3-6,8,10,12H2,1-2H3
InChIKeyCKMGKAVHGNUXLM-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588
4-(3-pentadecylphenoxy)butanamide
CID 22354511
1-(3-butoxyphenyl)butan-2-one
CID 82161239
N,N-dimethyl-5-(3-propylphenoxy)pentanamide
CID 173258398
N-methyl-5-(3-propylphenoxy)pentanamide
CID 173258739
6-(3-fluorophenoxy)hexan-3-one
CID 106801939
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
1-butyl-3-(3-propoxypropoxy)benzene
CID 54569777

Frequently Asked Questions

What is the IUPAC name of 7-(3-propoxyphenyl)heptan-3-one?
The IUPAC name of 7-(3-propoxyphenyl)heptan-3-one (CID 157062342) is 7-(3-propoxyphenyl)heptan-3-one.
What is the SMILES notation for 7-(3-propoxyphenyl)heptan-3-one?
The canonical SMILES for 7-(3-propoxyphenyl)heptan-3-one is CCCOc1cccc(CCCCC(=O)CC)c1.
What is the InChIKey of 7-(3-propoxyphenyl)heptan-3-one?
The InChIKey is CKMGKAVHGNUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-12-18-16-11-7-9-14(13-16)8-5-6-10-15(17)4-2/h7,9,11,13H,3-6,8,10,12H2,1-2H3.
What are the key properties of 7-(3-propoxyphenyl)heptan-3-one?
7-(3-propoxyphenyl)heptan-3-one has a molecular weight of 248.37 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-propoxyphenyl)heptan-3-one is sourced from PubChem (CID 157062342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).