ethane;6-(3-propoxyphenyl)hexan-2-one

C17H28O2 — CID 157048681

IUPACethane;6-(3-propoxyphenyl)hexan-2-one
SMILESCC.CCCOc1cccc(CCCCC(C)=O)c1
InChIInChI=1S/C15H22O2.C2H6/c1-3-11-17-15-10-6-9-14(12-15)8-5-4-7-13(2)16;1-2/h6,9-10,12H,3-5,7-8,11H2,1-2H3;1-2H3
InChIKeyRFUMZYWNOGDFGT-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.80
Rot. Bonds8

About ethane;6-(3-propoxyphenyl)hexan-2-one

ethane;6-(3-propoxyphenyl)hexan-2-one (PubChem CID 157048681) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;6-(3-propoxyphenyl)hexan-2-one.

Molecular Properties

Compound Nameethane;6-(3-propoxyphenyl)hexan-2-one
PubChem CID157048681
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethane;6-(3-propoxyphenyl)hexan-2-one
SMILESCC.CCCOc1cccc(CCCCC(C)=O)c1
InChIInChI=1S/C15H22O2.C2H6/c1-3-11-17-15-10-6-9-14(12-15)8-5-4-7-13(2)16;1-2/h6,9-10,12H,3-5,7-8,11H2,1-2H3;1-2H3
InChIKeyRFUMZYWNOGDFGT-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.80
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

7-(3-propoxyphenyl)heptan-3-one
CID 157062342
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588
4-(3-pentadecylphenoxy)butanamide
CID 22354511
N,N-dimethyl-5-(3-propylphenoxy)pentanamide
CID 173258398
N-methyl-5-(3-propylphenoxy)pentanamide
CID 173258739
ethane;4-[3-[2-(phosphanylamino)ethoxy]phenyl]butan-2-one
CID 142368969
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
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
4-[3-[2-(ethylamino)ethoxy]phenyl]butan-2-one;molecular hydrogen
CID 142365474
6-(4-butylphenoxy)hexan-2-one
CID 115492852
1-butyl-3-(3-propoxypropoxy)benzene
CID 54569777
(3-propoxyphenyl)-(3-propylphenyl)methanone
CID 115812256

Frequently Asked Questions

What is the IUPAC name of ethane;6-(3-propoxyphenyl)hexan-2-one?
The IUPAC name of ethane;6-(3-propoxyphenyl)hexan-2-one (CID 157048681) is ethane;6-(3-propoxyphenyl)hexan-2-one.
What is the SMILES notation for ethane;6-(3-propoxyphenyl)hexan-2-one?
The canonical SMILES for ethane;6-(3-propoxyphenyl)hexan-2-one is CC.CCCOc1cccc(CCCCC(C)=O)c1.
What is the InChIKey of ethane;6-(3-propoxyphenyl)hexan-2-one?
The InChIKey is RFUMZYWNOGDFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C2H6/c1-3-11-17-15-10-6-9-14(12-15)8-5-4-7-13(2)16;1-2/h6,9-10,12H,3-5,7-8,11H2,1-2H3;1-2H3.
What are the key properties of ethane;6-(3-propoxyphenyl)hexan-2-one?
ethane;6-(3-propoxyphenyl)hexan-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(3-propoxyphenyl)hexan-2-one is sourced from PubChem (CID 157048681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).