ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate

C12H26O3 — CID 143554574

IUPACethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate
SMILESC=C(C)COC(CCC)C(C)=O.CC.O
InChIInChI=1S/C10H18O2.C2H6.H2O/c1-5-6-10(9(4)11)12-7-8(2)3;1-2;/h10H,2,5-7H2,1,3-4H3;1-2H3;1H2
InChIKeyJLHWJHALJVCPKX-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.54
Rot. Bonds6

About ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate

ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate (PubChem CID 143554574) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate.

Molecular Properties

Compound Nameethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate
PubChem CID143554574
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Nameethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate
SMILESC=C(C)COC(CCC)C(C)=O.CC.O
InChIInChI=1S/C10H18O2.C2H6.H2O/c1-5-6-10(9(4)11)12-7-8(2)3;1-2;/h10H,2,5-7H2,1,3-4H3;1-2H3;1H2
InChIKeyJLHWJHALJVCPKX-UHFFFAOYSA-N
XLogP2.54
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylprop-2-enoxy)hexan-2-one
CID 143554575
3-(2-oxohexan-3-yloxy)propanenitrile
CID 44720972
4-ethoxy-2-methylhept-1-en-3-one
CID 116707899
3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one
CID 144994967
N-[2-(2-methylprop-2-enoxy)ethyl]-2-propylpentanamide
CID 115761081
2,2-bis(2-methylprop-2-enoxy)acetic acid
CID 139999943
bis(2-methylprop-2-enyl) 2-pentan-2-ylpropanedioate
CID 130210149
diethoxy-[1-(2-methylprop-2-enoxy)butyl]silane
CID 172997108
3-(2-methylprop-2-enoxy)pentane
CID 123638560
2-oxohexan-3-yl N,N-dimethylcarbamate
CID 135010538
3-ethoxyundecan-2-one
CID 10262699
3-hydroperoxy-2-methylhex-1-ene
CID 12949710

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate?
The IUPAC name of ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate (CID 143554574) is ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate.
What is the SMILES notation for ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate?
The canonical SMILES for ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate is C=C(C)COC(CCC)C(C)=O.CC.O.
What is the InChIKey of ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate?
The InChIKey is JLHWJHALJVCPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C2H6.H2O/c1-5-6-10(9(4)11)12-7-8(2)3;1-2;/h10H,2,5-7H2,1,3-4H3;1-2H3;1H2.
What are the key properties of ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate?
ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate has a molecular weight of 218.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate is sourced from PubChem (CID 143554574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).