2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol

C13H22O — CID 77391294

IUPAC2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
SMILESCC(=CO)CCC1CC=C(C)C1(C)C
InChIInChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9,12,14H,5,7-8H2,1-4H3
InChIKeyDRSYTGFCJXJHCB-UHFFFAOYSA-N
MW194.32 g/mol
LogP4.22
Rot. Bonds3

About 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol

2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol (PubChem CID 77391294) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol.

Molecular Properties

Compound Name2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
PubChem CID77391294
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
SMILESCC(=CO)CCC1CC=C(C)C1(C)C
InChIInChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9,12,14H,5,7-8H2,1-4H3
InChIKeyDRSYTGFCJXJHCB-UHFFFAOYSA-N
XLogP4.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol?
The IUPAC name of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol (CID 77391294) is 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol.
What is the SMILES notation for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol?
The canonical SMILES for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol is CC(=CO)CCC1CC=C(C)C1(C)C.
What is the InChIKey of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol?
The InChIKey is DRSYTGFCJXJHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9,12,14H,5,7-8H2,1-4H3.
What are the key properties of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol?
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol has a molecular weight of 194.32 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol is sourced from PubChem (CID 77391294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).