ethane;(3S)-3-phenyloctan-2-one;propane

C19H34O — CID 143356286

IUPACethane;(3S)-3-phenyloctan-2-one;propane
SMILESCC.CCC.CCCCC[C@H](C(C)=O)c1ccccc1
InChIInChI=1S/C14H20O.C3H8.C2H6/c1-3-4-6-11-14(12(2)15)13-9-7-5-8-10-13;1-3-2;1-2/h5,7-10,14H,3-4,6,11H2,1-2H3;3H2,1-2H3;1-2H3/t14-;;/m1../s1
InChIKeyISBNFYIBDRQQCJ-FMOMHUKBSA-N
MW278.48 g/mol
LogP6.38
Rot. Bonds6

About ethane;(3S)-3-phenyloctan-2-one;propane

ethane;(3S)-3-phenyloctan-2-one;propane (PubChem CID 143356286) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is ethane;(3S)-3-phenyloctan-2-one;propane.

Molecular Properties

Compound Nameethane;(3S)-3-phenyloctan-2-one;propane
PubChem CID143356286
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Nameethane;(3S)-3-phenyloctan-2-one;propane
SMILESCC.CCC.CCCCC[C@H](C(C)=O)c1ccccc1
InChIInChI=1S/C14H20O.C3H8.C2H6/c1-3-4-6-11-14(12(2)15)13-9-7-5-8-10-13;1-3-2;1-2/h5,7-10,14H,3-4,6,11H2,1-2H3;3H2,1-2H3;1-2H3/t14-;;/m1../s1
InChIKeyISBNFYIBDRQQCJ-FMOMHUKBSA-N
XLogP6.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;pentan-2-one;3-phenylheptan-2-one
CID 143360194
2-phenylheptanamide
CID 67221214
3-[4-(bromomethyl)phenyl]octan-2-one
CID 22896589
2-phenyloctadecanoate
CID 22742145
2-phenyloctadecanoyl chloride
CID 154195260
methyl 2-phenylheptanoate
CID 143443478
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
propan-2-yl 2-phenylheptanoate
CID 11075819
butyl 2-phenyltetradecanoate
CID 70564720
benzyl 2-phenylheptanoate
CID 175026183
methyl 2-methylidene-3-phenyldecanoate
CID 54497429

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-phenyloctan-2-one;propane?
The IUPAC name of ethane;(3S)-3-phenyloctan-2-one;propane (CID 143356286) is ethane;(3S)-3-phenyloctan-2-one;propane.
What is the SMILES notation for ethane;(3S)-3-phenyloctan-2-one;propane?
The canonical SMILES for ethane;(3S)-3-phenyloctan-2-one;propane is CC.CCC.CCCCC[C@H](C(C)=O)c1ccccc1.
What is the InChIKey of ethane;(3S)-3-phenyloctan-2-one;propane?
The InChIKey is ISBNFYIBDRQQCJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H20O.C3H8.C2H6/c1-3-4-6-11-14(12(2)15)13-9-7-5-8-10-13;1-3-2;1-2/h5,7-10,14H,3-4,6,11H2,1-2H3;3H2,1-2H3;1-2H3/t14-;;/m1../s1.
What are the key properties of ethane;(3S)-3-phenyloctan-2-one;propane?
ethane;(3S)-3-phenyloctan-2-one;propane has a molecular weight of 278.48 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-phenyloctan-2-one;propane is sourced from PubChem (CID 143356286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).