2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal

C12H24O3 — CID 169147946

IUPAC2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal
SMILESC=C(C)C=O.COCC(CO)C(C)(C)C
InChIInChI=1S/C8H18O2.C4H6O/c1-8(2,3)7(5-9)6-10-4;1-4(2)3-5/h7,9H,5-6H2,1-4H3;3H,1H2,2H3
InChIKeyKFBRFXUVXXEYRT-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.05
Rot. Bonds4

About 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal

2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal (PubChem CID 169147946) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal.

Molecular Properties

Compound Name2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal
PubChem CID169147946
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal
SMILESC=C(C)C=O.COCC(CO)C(C)(C)C
InChIInChI=1S/C8H18O2.C4H6O/c1-8(2,3)7(5-9)6-10-4;1-4(2)3-5/h7,9H,5-6H2,1-4H3;3H,1H2,2H3
InChIKeyKFBRFXUVXXEYRT-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethanamine;2-methylprop-2-enal
CID 144696365
ethanol;2-methylprop-2-enal
CID 88639201
[(4S)-4-(methoxymethyl)-2,5,5-trimethylhexan-2-yl]carbamic acid
CID 175357613
acetaldehyde;methyl acetate;2-methylprop-2-enal
CID 174926780
(8E)-11-ethyl-2-(methoxymethyl)-4,7,8-trimethyltrideca-8,10-dien-1-ol;2-methylprop-2-enal
CID 142282398
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-3,3-dimethylbutanamide
CID 106188319
[(2R)-1-hydroxy-3-methoxypropan-2-yl] acetate
CID 130694563
3-(methoxymethyl)-4,4-dimethylpentan-1-amine
CID 115012519
5-methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
(E)-2-N-ethyl-2-N-(2-methoxyethyl)-1-N,1-N-dimethylprop-1-ene-1,2-diamine;2-methylprop-2-enal
CID 176675584
4-(2-aminoethyl)-N-(1-hydroxy-3-methoxypropan-2-yl)-5,5-dimethylhexanamide
CID 106188734

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal?
The IUPAC name of 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal (CID 169147946) is 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal.
What is the SMILES notation for 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal?
The canonical SMILES for 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal is C=C(C)C=O.COCC(CO)C(C)(C)C.
What is the InChIKey of 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal?
The InChIKey is KFBRFXUVXXEYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H6O/c1-8(2,3)7(5-9)6-10-4;1-4(2)3-5/h7,9H,5-6H2,1-4H3;3H,1H2,2H3.
What are the key properties of 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal?
2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal has a molecular weight of 216.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-3,3-dimethylbutan-1-ol;2-methylprop-2-enal is sourced from PubChem (CID 169147946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).