1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol

C9H18O3 — CID 79190357

IUPAC1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol
SMILESCOC(OC)C(C)(O)C=C(C)C
InChIInChI=1S/C9H18O3/c1-7(2)6-9(3,10)8(11-4)12-5/h6,8,10H,1-5H3
InChIKeyBTZBIFQOELWUJM-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.32
Rot. Bonds4

About 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol

1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol (PubChem CID 79190357) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol.

Molecular Properties

Compound Name1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol
PubChem CID79190357
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol
SMILESCOC(OC)C(C)(O)C=C(C)C
InChIInChI=1S/C9H18O3/c1-7(2)6-9(3,10)8(11-4)12-5/h6,8,10H,1-5H3
InChIKeyBTZBIFQOELWUJM-UHFFFAOYSA-N
XLogP1.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol?
The IUPAC name of 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol (CID 79190357) is 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol.
What is the SMILES notation for 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol?
The canonical SMILES for 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol is COC(OC)C(C)(O)C=C(C)C.
What is the InChIKey of 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol?
The InChIKey is BTZBIFQOELWUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(2)6-9(3,10)8(11-4)12-5/h6,8,10H,1-5H3.
What are the key properties of 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol?
1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol has a molecular weight of 174.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2,4-dimethylpent-3-en-2-ol is sourced from PubChem (CID 79190357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).