ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal

C12H24O3 — CID 176937341

IUPACethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal
SMILESC/C=C(/C)CC(C=O)OC(C)(C)O.CC
InChIInChI=1S/C10H18O3.C2H6/c1-5-8(2)6-9(7-11)13-10(3,4)12;1-2/h5,7,9,12H,6H2,1-4H3;1-2H3/b8-5-;
InChIKeyFNLMXXUHNOYKHH-HGKIGUAWSA-N
MW216.32 g/mol
LogP2.68
Rot. Bonds5

About ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal

ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal (PubChem CID 176937341) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal.

Molecular Properties

Compound Nameethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal
PubChem CID176937341
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal
SMILESC/C=C(/C)CC(C=O)OC(C)(C)O.CC
InChIInChI=1S/C10H18O3.C2H6/c1-5-8(2)6-9(7-11)13-10(3,4)12;1-2/h5,7,9,12H,6H2,1-4H3;1-2H3/b8-5-;
InChIKeyFNLMXXUHNOYKHH-HGKIGUAWSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid
CID 144807783
(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal
CID 135009442
tert-butyl-[(E,2R)-2,4-dimethylhex-4-enoxy]-dimethylsilane
CID 10060311
6-ethyl-3,5,6-trimethyloct-2-ene
CID 91251673
2-methoxy-4-methylpent-4-enal
CID 15128224
dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391
acetaldehyde;3-methylpentan-3-ol
CID 174322693
2-methoxy-4,4-dimethylpentanal
CID 58639918
2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
CID 87848931
N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide
CID 156751161
(2S)-2-amino-4-methylhex-4-enoic acid
CID 70268414
(3R)-2,6-dimethyloct-6-ene-2,3-diol
CID 141318928

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal?
The IUPAC name of ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal (CID 176937341) is ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal.
What is the SMILES notation for ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal?
The canonical SMILES for ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal is C/C=C(/C)CC(C=O)OC(C)(C)O.CC.
What is the InChIKey of ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal?
The InChIKey is FNLMXXUHNOYKHH-HGKIGUAWSA-N. The full InChI is InChI=1S/C10H18O3.C2H6/c1-5-8(2)6-9(7-11)13-10(3,4)12;1-2/h5,7,9,12H,6H2,1-4H3;1-2H3/b8-5-;.
What are the key properties of ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal?
ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal has a molecular weight of 216.32 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal is sourced from PubChem (CID 176937341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).