diphenylmethanone;3-methylheptane

C21H28O — CID 174880774

IUPACdiphenylmethanone;3-methylheptane
SMILESCCCCC(C)CC.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C8H18/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-6-7-8(3)5-2/h1-10H;8H,4-7H2,1-3H3
InChIKeyORTKDMROYFHOJU-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.14
Rot. Bonds6

About diphenylmethanone;3-methylheptane

diphenylmethanone;3-methylheptane (PubChem CID 174880774) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is diphenylmethanone;3-methylheptane.

Molecular Properties

Compound Namediphenylmethanone;3-methylheptane
PubChem CID174880774
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Namediphenylmethanone;3-methylheptane
SMILESCCCCC(C)CC.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C8H18/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-6-7-8(3)5-2/h1-10H;8H,4-7H2,1-3H3
InChIKeyORTKDMROYFHOJU-UHFFFAOYSA-N
XLogP6.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-hydroxybenzoic acid;3-methylheptane
CID 66663294
diphenylmethanone;propan-1-amine
CID 174497329
butane-2,3-diol;diphenylmethanone
CID 175235923
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-fluoro-1-phenylhexan-1-one
CID 165359070
5-methyldecyl benzoate
CID 100952637
4-ethyl-1-phenyloctan-1-one
CID 63399594
3-methylheptane;oxotitanium
CID 174602327
diphenylmethanone;ethane
CID 158014879
3-methylheptane;nickel
CID 158967838
diphenylmethanone
CID 3102
2-hydroxyhexyl 2-benzoylbenzoate
CID 155068883

Frequently Asked Questions

What is the IUPAC name of diphenylmethanone;3-methylheptane?
The IUPAC name of diphenylmethanone;3-methylheptane (CID 174880774) is diphenylmethanone;3-methylheptane.
What is the SMILES notation for diphenylmethanone;3-methylheptane?
The canonical SMILES for diphenylmethanone;3-methylheptane is CCCCC(C)CC.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanone;3-methylheptane?
The InChIKey is ORTKDMROYFHOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C8H18/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-6-7-8(3)5-2/h1-10H;8H,4-7H2,1-3H3.
What are the key properties of diphenylmethanone;3-methylheptane?
diphenylmethanone;3-methylheptane has a molecular weight of 296.45 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanone;3-methylheptane is sourced from PubChem (CID 174880774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).