ethane;4-methylheptan-2-one

C10H22O — CID 142986053

IUPACethane;4-methylheptan-2-one
SMILESCC.CCCC(C)CC(C)=O
InChIInChI=1S/C8H16O.C2H6/c1-4-5-7(2)6-8(3)9;1-2/h7H,4-6H2,1-3H3;1-2H3
InChIKeyRIHPSNWLHIGSJB-UHFFFAOYSA-N
MW158.28 g/mol
LogP3.43
Rot. Bonds4

About ethane;4-methylheptan-2-one

ethane;4-methylheptan-2-one (PubChem CID 142986053) has the molecular formula C10H22O and a molecular weight of 158.28 g/mol. Its IUPAC name is ethane;4-methylheptan-2-one.

Molecular Properties

Compound Nameethane;4-methylheptan-2-one
PubChem CID142986053
Molecular FormulaC10H22O
Molecular Weight158.28 g/mol
Exact Mass158.17
IUPAC Nameethane;4-methylheptan-2-one
SMILESCC.CCCC(C)CC(C)=O
InChIInChI=1S/C8H16O.C2H6/c1-4-5-7(2)6-8(3)9;1-2/h7H,4-6H2,1-3H3;1-2H3
InChIKeyRIHPSNWLHIGSJB-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-dimethylnonan-2-one
CID 87291820
(6R)-6-methylnonane-2,4-dione
CID 98210989
5-methyloctane-2,3-dione
CID 20560355
4,7-dimethyloctan-2-one
CID 21437689
3-methylhexanoate
CID 22322574
4-methyl-6-propylsulfonylhexan-2-one
CID 106732166
(3R)-N,N,3-trimethylhexanamide
CID 170848594
1,1-difluoro-4-methylheptan-2-one
CID 112574315
4,8,8-trimethyldecan-2-one
CID 21437582
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
(4S)-4-ethylheptan-2-one
CID 87332428
7-methyldecan-2-one
CID 54155197

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylheptan-2-one?
The IUPAC name of ethane;4-methylheptan-2-one (CID 142986053) is ethane;4-methylheptan-2-one.
What is the SMILES notation for ethane;4-methylheptan-2-one?
The canonical SMILES for ethane;4-methylheptan-2-one is CC.CCCC(C)CC(C)=O.
What is the InChIKey of ethane;4-methylheptan-2-one?
The InChIKey is RIHPSNWLHIGSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C2H6/c1-4-5-7(2)6-8(3)9;1-2/h7H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;4-methylheptan-2-one?
ethane;4-methylheptan-2-one has a molecular weight of 158.28 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylheptan-2-one is sourced from PubChem (CID 142986053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).