(E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol

C15H22O — CID 21035920

IUPAC(E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol
SMILESC#CC(C)(O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H22O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,8-9,11,13,16H,7,10H2,2-5H3/b11-9+
InChIKeyHWGSJCVVUSKUGJ-PKNBQFBNSA-N
MW218.34 g/mol
LogP3.31
Rot. Bonds2

About (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol

(E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol (PubChem CID 21035920) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name(E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol
PubChem CID21035920
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol
SMILESC#CC(C)(O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H22O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,8-9,11,13,16H,7,10H2,2-5H3/b11-9+
InChIKeyHWGSJCVVUSKUGJ-PKNBQFBNSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol?
The IUPAC name of (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol (CID 21035920) is (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol.
What is the SMILES notation for (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol?
The canonical SMILES for (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol is C#CC(C)(O)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol?
The InChIKey is HWGSJCVVUSKUGJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H22O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,8-9,11,13,16H,7,10H2,2-5H3/b11-9+.
What are the key properties of (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol?
(E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol has a molecular weight of 218.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-4-yn-3-ol is sourced from PubChem (CID 21035920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).