ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one

C20H32O2 — CID 155707588

IUPACethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
SMILESC=C.CCCOc1cccc(CCCCCC(=O)C(C)C)c1
InChIInChI=1S/C18H28O2.C2H4/c1-4-13-20-17-11-8-10-16(14-17)9-6-5-7-12-18(19)15(2)3;1-2/h8,10-11,14-15H,4-7,9,12-13H2,1-3H3;1-2H2
InChIKeyDWDPJWQGZYSTMQ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.61
Rot. Bonds10

About ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one

ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one (PubChem CID 155707588) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one.

Molecular Properties

Compound Nameethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
PubChem CID155707588
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Nameethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
SMILESC=C.CCCOc1cccc(CCCCCC(=O)C(C)C)c1
InChIInChI=1S/C18H28O2.C2H4/c1-4-13-20-17-11-8-10-16(14-17)9-6-5-7-12-18(19)15(2)3;1-2/h8,10-11,14-15H,4-7,9,12-13H2,1-3H3;1-2H2
InChIKeyDWDPJWQGZYSTMQ-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.61
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

7-(3-propoxyphenyl)heptan-3-one
CID 157062342
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
2-methyl-8-(3-methyl-5-propoxyphenyl)octan-3-one
CID 166461243
2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
CID 176931601
8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
CID 157048856
4-(3-pentadecylphenoxy)butanamide
CID 22354511
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one
CID 126654778
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one
CID 167181303
2-methyl-7-phenylheptan-3-one
CID 13129845
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109

Frequently Asked Questions

What is the IUPAC name of ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one?
The IUPAC name of ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one (CID 155707588) is ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one.
What is the SMILES notation for ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one?
The canonical SMILES for ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one is C=C.CCCOc1cccc(CCCCCC(=O)C(C)C)c1.
What is the InChIKey of ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one?
The InChIKey is DWDPJWQGZYSTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C2H4/c1-4-13-20-17-11-8-10-16(14-17)9-6-5-7-12-18(19)15(2)3;1-2/h8,10-11,14-15H,4-7,9,12-13H2,1-3H3;1-2H2.
What are the key properties of ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one?
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one has a molecular weight of 304.47 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one is sourced from PubChem (CID 155707588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).