3,3-dimethoxypentan-2-ol

C7H16O3 — CID 13129036

IUPAC3,3-dimethoxypentan-2-ol
SMILESCCC(OC)(OC)C(C)O
InChIInChI=1S/C7H16O3/c1-5-7(9-3,10-4)6(2)8/h6,8H,5H2,1-4H3
InChIKeyATLAMHOZXJCJGQ-UHFFFAOYSA-N
MW148.20 g/mol
LogP0.77
Rot. Bonds4

About 3,3-dimethoxypentan-2-ol

3,3-dimethoxypentan-2-ol (PubChem CID 13129036) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is 3,3-dimethoxypentan-2-ol.

Molecular Properties

Compound Name3,3-dimethoxypentan-2-ol
PubChem CID13129036
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name3,3-dimethoxypentan-2-ol
SMILESCCC(OC)(OC)C(C)O
InChIInChI=1S/C7H16O3/c1-5-7(9-3,10-4)6(2)8/h6,8H,5H2,1-4H3
InChIKeyATLAMHOZXJCJGQ-UHFFFAOYSA-N
XLogP0.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxypentan-2-ol?
The IUPAC name of 3,3-dimethoxypentan-2-ol (CID 13129036) is 3,3-dimethoxypentan-2-ol.
What is the SMILES notation for 3,3-dimethoxypentan-2-ol?
The canonical SMILES for 3,3-dimethoxypentan-2-ol is CCC(OC)(OC)C(C)O.
What is the InChIKey of 3,3-dimethoxypentan-2-ol?
The InChIKey is ATLAMHOZXJCJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3/c1-5-7(9-3,10-4)6(2)8/h6,8H,5H2,1-4H3.
What are the key properties of 3,3-dimethoxypentan-2-ol?
3,3-dimethoxypentan-2-ol has a molecular weight of 148.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxypentan-2-ol is sourced from PubChem (CID 13129036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).