ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol

C17H32O — CID 176716265

IUPACethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
SMILESCC.CC1=CCCC(C)(C)C1CC/C(C)=C/CO
InChIInChI=1S/C15H26O.C2H6/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4;1-2/h6,9,14,16H,5,7-8,10-11H2,1-4H3;1-2H3/b12-9+;
InChIKeyYZGJXNDUAFRUOV-NBYYMMLRSA-N
MW252.44 g/mol
LogP5.11
Rot. Bonds4

About ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol

ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol (PubChem CID 176716265) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol.

Molecular Properties

Compound Nameethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
PubChem CID176716265
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Nameethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
SMILESCC.CC1=CCCC(C)(C)C1CC/C(C)=C/CO
InChIInChI=1S/C15H26O.C2H6/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4;1-2/h6,9,14,16H,5,7-8,10-11H2,1-4H3;1-2H3/b12-9+;
InChIKeyYZGJXNDUAFRUOV-NBYYMMLRSA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-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 ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol?
The IUPAC name of ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol (CID 176716265) is ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol.
What is the SMILES notation for ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol?
The canonical SMILES for ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol is CC.CC1=CCCC(C)(C)C1CC/C(C)=C/CO.
What is the InChIKey of ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol?
The InChIKey is YZGJXNDUAFRUOV-NBYYMMLRSA-N. The full InChI is InChI=1S/C15H26O.C2H6/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4;1-2/h6,9,14,16H,5,7-8,10-11H2,1-4H3;1-2H3/b12-9+;.
What are the key properties of ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol?
ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol has a molecular weight of 252.44 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol is sourced from PubChem (CID 176716265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).