ethane;pentan-2-one;3-phenylheptan-2-one

C20H34O2 — CID 143360194

IUPACethane;pentan-2-one;3-phenylheptan-2-one
SMILESCC.CCCC(C)=O.CCCCC(C(C)=O)c1ccccc1
InChIInChI=1S/C13H18O.C5H10O.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-3-4-5(2)6;1-2/h5-9,13H,3-4,10H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyBKUVSYQZGLWRNB-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.95
Rot. Bonds7

About ethane;pentan-2-one;3-phenylheptan-2-one

ethane;pentan-2-one;3-phenylheptan-2-one (PubChem CID 143360194) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethane;pentan-2-one;3-phenylheptan-2-one.

Molecular Properties

Compound Nameethane;pentan-2-one;3-phenylheptan-2-one
PubChem CID143360194
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethane;pentan-2-one;3-phenylheptan-2-one
SMILESCC.CCCC(C)=O.CCCCC(C(C)=O)c1ccccc1
InChIInChI=1S/C13H18O.C5H10O.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-3-4-5(2)6;1-2/h5-9,13H,3-4,10H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyBKUVSYQZGLWRNB-UHFFFAOYSA-N
XLogP5.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;pentan-2-one;2-phenylhexanamide
CID 143363215
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
butan-2-one;N-methyl-2-phenylhexanamide
CID 143353676
butane-2,3-dione;ethane;4-methylhexan-2-one;N-methylpentan-1-imine;3-phenylheptan-2-one
CID 143360747
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
2-phenylheptanamide
CID 67221214
3-[4-(bromomethyl)phenyl]octan-2-one
CID 22896589
2-phenyloctadecanoate
CID 22742145
2-(3-phenylheptan-2-ylidene)propanedinitrile
CID 101138980
2-phenyloctadecanoyl chloride
CID 154195260
heptyl 2-phenylhexanoate
CID 67351180
2-fluorohept-1-en-3-ylbenzene
CID 102089822

Frequently Asked Questions

What is the IUPAC name of ethane;pentan-2-one;3-phenylheptan-2-one?
The IUPAC name of ethane;pentan-2-one;3-phenylheptan-2-one (CID 143360194) is ethane;pentan-2-one;3-phenylheptan-2-one.
What is the SMILES notation for ethane;pentan-2-one;3-phenylheptan-2-one?
The canonical SMILES for ethane;pentan-2-one;3-phenylheptan-2-one is CC.CCCC(C)=O.CCCCC(C(C)=O)c1ccccc1.
What is the InChIKey of ethane;pentan-2-one;3-phenylheptan-2-one?
The InChIKey is BKUVSYQZGLWRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C5H10O.C2H6/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12;1-3-4-5(2)6;1-2/h5-9,13H,3-4,10H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;pentan-2-one;3-phenylheptan-2-one?
ethane;pentan-2-one;3-phenylheptan-2-one has a molecular weight of 306.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pentan-2-one;3-phenylheptan-2-one is sourced from PubChem (CID 143360194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).