3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol

C12H26O3 — CID 116713479

IUPAC3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol
SMILESCCCOCC(O)C(OCC)C(C)(C)C
InChIInChI=1S/C12H26O3/c1-6-8-14-9-10(13)11(15-7-2)12(3,4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyINSYFOSZQZEHLG-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.23
Rot. Bonds7

About 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol

3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol (PubChem CID 116713479) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol.

Molecular Properties

Compound Name3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol
PubChem CID116713479
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol
SMILESCCCOCC(O)C(OCC)C(C)(C)C
InChIInChI=1S/C12H26O3/c1-6-8-14-9-10(13)11(15-7-2)12(3,4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyINSYFOSZQZEHLG-UHFFFAOYSA-N
XLogP2.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-propoxybutan-2-ol
CID 20658603
3-ethoxy-2,2-dimethyloctan-4-ol
CID 116713329
3-ethoxy-2,2-dimethyldecan-4-ol
CID 116713288
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951
(3S)-4-ethoxy-5,5-dimethylhexan-3-amine
CID 104932287
1,3-dimethoxy-4,4-dimethylpentan-2-ol
CID 116713162
1-cyclopropyl-4-ethoxy-5,5-dimethylhexan-3-ol
CID 116713486
3-(dimethylamino)-3-methyl-1-propoxybutan-2-ol
CID 79567325
2-ethoxy-3-propoxypropanoic acid
CID 63074501
3-ethyl-1-propoxyheptan-2-ol
CID 115818893
3-(diethylamino)-3-methyl-1-propoxybutan-2-ol
CID 79567595
1-propoxy-3-sulfanylpropan-2-ol
CID 21487431

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol?
The IUPAC name of 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol (CID 116713479) is 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol.
What is the SMILES notation for 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol?
The canonical SMILES for 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol is CCCOCC(O)C(OCC)C(C)(C)C.
What is the InChIKey of 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol?
The InChIKey is INSYFOSZQZEHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-6-8-14-9-10(13)11(15-7-2)12(3,4)5/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol?
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol has a molecular weight of 218.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol is sourced from PubChem (CID 116713479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).