2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol

C16H22O2 — CID 14446262

IUPAC2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol
SMILESCc1ccccc1CCC(C)(O)C#CC(C)(C)O
InChIInChI=1S/C16H22O2/c1-13-7-5-6-8-14(13)9-10-16(4,18)12-11-15(2,3)17/h5-8,17-18H,9-10H2,1-4H3
InChIKeyRTMFRBIOJCIHCU-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.45
Rot. Bonds3

About 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol

2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol (PubChem CID 14446262) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol.

Molecular Properties

Compound Name2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol
PubChem CID14446262
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol
SMILESCc1ccccc1CCC(C)(O)C#CC(C)(C)O
InChIInChI=1S/C16H22O2/c1-13-7-5-6-8-14(13)9-10-16(4,18)12-11-15(2,3)17/h5-8,17-18H,9-10H2,1-4H3
InChIKeyRTMFRBIOJCIHCU-UHFFFAOYSA-N
XLogP2.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol?
The IUPAC name of 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol (CID 14446262) is 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol.
What is the SMILES notation for 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol?
The canonical SMILES for 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol is Cc1ccccc1CCC(C)(O)C#CC(C)(C)O.
What is the InChIKey of 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol?
The InChIKey is RTMFRBIOJCIHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-13-7-5-6-8-14(13)9-10-16(4,18)12-11-15(2,3)17/h5-8,17-18H,9-10H2,1-4H3.
What are the key properties of 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol?
2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol has a molecular weight of 246.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-7-(2-methylphenyl)hept-3-yne-2,5-diol is sourced from PubChem (CID 14446262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).