ethane;3-ethyl-5-methylhexan-2-one

C11H24O — CID 143623383

IUPACethane;3-ethyl-5-methylhexan-2-one
SMILESCC.CCC(CC(C)C)C(C)=O
InChIInChI=1S/C9H18O.C2H6/c1-5-9(8(4)10)6-7(2)3;1-2/h7,9H,5-6H2,1-4H3;1-2H3
InChIKeyAYEVXRMSEZAMTP-UHFFFAOYSA-N
MW172.31 g/mol
LogP3.67
Rot. Bonds4

About ethane;3-ethyl-5-methylhexan-2-one

ethane;3-ethyl-5-methylhexan-2-one (PubChem CID 143623383) has the molecular formula C11H24O and a molecular weight of 172.31 g/mol. Its IUPAC name is ethane;3-ethyl-5-methylhexan-2-one.

Molecular Properties

Compound Nameethane;3-ethyl-5-methylhexan-2-one
PubChem CID143623383
Molecular FormulaC11H24O
Molecular Weight172.31 g/mol
Exact Mass172.18
IUPAC Nameethane;3-ethyl-5-methylhexan-2-one
SMILESCC.CCC(CC(C)C)C(C)=O
InChIInChI=1S/C9H18O.C2H6/c1-5-9(8(4)10)6-7(2)3;1-2/h7,9H,5-6H2,1-4H3;1-2H3
InChIKeyAYEVXRMSEZAMTP-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,5-Dichloro-3-ethylpentan-2-one--lambda~2~-stannane (1/1)
CID 71393770
5-ethyl-7-methyloctan-4-one
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N,N,2-triethyl-4-methylpentanamide
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2,8-dimethyl-4,6-bis(2-methylpropyl)nonan-5-one
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6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione
CID 167540042
4-ethyl-N-(2-fluoroethyl)-2-methyl-5-oxohexanamide
CID 58690119
4-acetyl-2-ethyl-6-methyloctanamide
CID 58825488
3-ethylhept-5-yn-2-one
CID 62310973
6-ethoxy-3-ethyl-5-hydroxyhexan-2-one
CID 79428529
2-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)butanamide
CID 61246170
acetic acid;2-methylbutane
CID 172862544
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-5-methylhexan-2-one?
The IUPAC name of ethane;3-ethyl-5-methylhexan-2-one (CID 143623383) is ethane;3-ethyl-5-methylhexan-2-one.
What is the SMILES notation for ethane;3-ethyl-5-methylhexan-2-one?
The canonical SMILES for ethane;3-ethyl-5-methylhexan-2-one is CC.CCC(CC(C)C)C(C)=O.
What is the InChIKey of ethane;3-ethyl-5-methylhexan-2-one?
The InChIKey is AYEVXRMSEZAMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C2H6/c1-5-9(8(4)10)6-7(2)3;1-2/h7,9H,5-6H2,1-4H3;1-2H3.
What are the key properties of ethane;3-ethyl-5-methylhexan-2-one?
ethane;3-ethyl-5-methylhexan-2-one has a molecular weight of 172.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-5-methylhexan-2-one is sourced from PubChem (CID 143623383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).