4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol

C16H26O2 — CID 19736363

IUPAC4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol
SMILESCC1=C(CCC(C)(O)C#CCO)C(C)(C)CCC1
InChIInChI=1S/C16H26O2/c1-13-7-5-9-15(2,3)14(13)8-11-16(4,18)10-6-12-17/h17-18H,5,7-9,11-12H2,1-4H3
InChIKeyQZXCTSQGPASGCF-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.04
Rot. Bonds3

About 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol

4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol (PubChem CID 19736363) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol.

Molecular Properties

Compound Name4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol
PubChem CID19736363
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol
SMILESCC1=C(CCC(C)(O)C#CCO)C(C)(C)CCC1
InChIInChI=1S/C16H26O2/c1-13-7-5-9-15(2,3)14(13)8-11-16(4,18)10-6-12-17/h17-18H,5,7-9,11-12H2,1-4H3
InChIKeyQZXCTSQGPASGCF-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol?
The IUPAC name of 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol (CID 19736363) is 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol.
What is the SMILES notation for 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol?
The canonical SMILES for 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol is CC1=C(CCC(C)(O)C#CCO)C(C)(C)CCC1.
What is the InChIKey of 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol?
The InChIKey is QZXCTSQGPASGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13-7-5-9-15(2,3)14(13)8-11-16(4,18)10-6-12-17/h17-18H,5,7-9,11-12H2,1-4H3.
What are the key properties of 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol?
4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol has a molecular weight of 250.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-yne-1,4-diol is sourced from PubChem (CID 19736363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).