2,5,5-trimethylhepta-2,6-diene-1,4-diol

C10H18O2 — CID 57146152

IUPAC2,5,5-trimethylhepta-2,6-diene-1,4-diol
SMILESC=CC(C)(C)C(O)C=C(C)CO
InChIInChI=1S/C10H18O2/c1-5-10(3,4)9(12)6-8(2)7-11/h5-6,9,11-12H,1,7H2,2-4H3
InChIKeyMWYYRAMJPYBQNL-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.50
Rot. Bonds4

About 2,5,5-trimethylhepta-2,6-diene-1,4-diol

2,5,5-trimethylhepta-2,6-diene-1,4-diol (PubChem CID 57146152) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,5,5-trimethylhepta-2,6-diene-1,4-diol.

Molecular Properties

Compound Name2,5,5-trimethylhepta-2,6-diene-1,4-diol
PubChem CID57146152
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,5,5-trimethylhepta-2,6-diene-1,4-diol
SMILESC=CC(C)(C)C(O)C=C(C)CO
InChIInChI=1S/C10H18O2/c1-5-10(3,4)9(12)6-8(2)7-11/h5-6,9,11-12H,1,7H2,2-4H3
InChIKeyMWYYRAMJPYBQNL-UHFFFAOYSA-N
XLogP1.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylhepta-2,6-diene-1,4-diol?
The IUPAC name of 2,5,5-trimethylhepta-2,6-diene-1,4-diol (CID 57146152) is 2,5,5-trimethylhepta-2,6-diene-1,4-diol.
What is the SMILES notation for 2,5,5-trimethylhepta-2,6-diene-1,4-diol?
The canonical SMILES for 2,5,5-trimethylhepta-2,6-diene-1,4-diol is C=CC(C)(C)C(O)C=C(C)CO.
What is the InChIKey of 2,5,5-trimethylhepta-2,6-diene-1,4-diol?
The InChIKey is MWYYRAMJPYBQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-10(3,4)9(12)6-8(2)7-11/h5-6,9,11-12H,1,7H2,2-4H3.
What are the key properties of 2,5,5-trimethylhepta-2,6-diene-1,4-diol?
2,5,5-trimethylhepta-2,6-diene-1,4-diol has a molecular weight of 170.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylhepta-2,6-diene-1,4-diol is sourced from PubChem (CID 57146152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).