2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol

C12H24O5 — CID 155737505

IUPAC2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol
SMILESCC(C)(O)O.COC(CCC1CCC1=O)OC
InChIInChI=1S/C9H16O3.C3H8O2/c1-11-9(12-2)6-4-7-3-5-8(7)10;1-3(2,4)5/h7,9H,3-6H2,1-2H3;4-5H,1-2H3
InChIKeyGUZIVYMKEBJJQD-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.07
Rot. Bonds5

About 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol

2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol (PubChem CID 155737505) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol.

Molecular Properties

Compound Name2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol
PubChem CID155737505
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol
SMILESCC(C)(O)O.COC(CCC1CCC1=O)OC
InChIInChI=1S/C9H16O3.C3H8O2/c1-11-9(12-2)6-4-7-3-5-8(7)10;1-3(2,4)5/h7,9H,3-6H2,1-2H3;4-5H,1-2H3
InChIKeyGUZIVYMKEBJJQD-UHFFFAOYSA-N
XLogP1.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethoxypropylcyclopentane
CID 58449962
trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one
CID 131845461
2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one
CID 79417135
2-ethylcyclobutan-1-one
CID 534566
2-(3,5,5-trimethylhexyl)cyclopentan-1-one
CID 139755713
2-(4-bromo-3-methoxy-3-methylbutyl)cyclohexan-1-one
CID 10660131
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 103034525
2-(3,3-dimethoxypropyl)-3-methylidene-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-5-one
CID 139309676
(2S)-2-(3-methylbutyl)cyclohexan-1-one
CID 101110174
2-(3-methylbutyl)cyclohexan-1-one
CID 12840280
2-[2-(dipropylamino)ethyl]cyclobutan-1-one
CID 165449053

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol?
The IUPAC name of 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol (CID 155737505) is 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol.
What is the SMILES notation for 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol?
The canonical SMILES for 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol is CC(C)(O)O.COC(CCC1CCC1=O)OC.
What is the InChIKey of 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol?
The InChIKey is GUZIVYMKEBJJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C3H8O2/c1-11-9(12-2)6-4-7-3-5-8(7)10;1-3(2,4)5/h7,9H,3-6H2,1-2H3;4-5H,1-2H3.
What are the key properties of 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol?
2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol has a molecular weight of 248.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol is sourced from PubChem (CID 155737505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).