1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol

C13H24O3 — CID 10799376

IUPAC1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol
SMILESCOC(CCCC1(O)C=CC(C)(C)C1)OC
InChIInChI=1S/C13H24O3/c1-12(2)8-9-13(14,10-12)7-5-6-11(15-3)16-4/h8-9,11,14H,5-7,10H2,1-4H3
InChIKeyAFOHJNAISVRPQL-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.49
Rot. Bonds6

About 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol

1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol (PubChem CID 10799376) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol.

Molecular Properties

Compound Name1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol
PubChem CID10799376
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol
SMILESCOC(CCCC1(O)C=CC(C)(C)C1)OC
InChIInChI=1S/C13H24O3/c1-12(2)8-9-13(14,10-12)7-5-6-11(15-3)16-4/h8-9,11,14H,5-7,10H2,1-4H3
InChIKeyAFOHJNAISVRPQL-UHFFFAOYSA-N
XLogP2.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.49
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-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol?
The IUPAC name of 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol (CID 10799376) is 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol.
What is the SMILES notation for 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol?
The canonical SMILES for 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol is COC(CCCC1(O)C=CC(C)(C)C1)OC.
What is the InChIKey of 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol?
The InChIKey is AFOHJNAISVRPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(2)8-9-13(14,10-12)7-5-6-11(15-3)16-4/h8-9,11,14H,5-7,10H2,1-4H3.
What are the key properties of 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol?
1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol has a molecular weight of 228.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol is sourced from PubChem (CID 10799376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).