2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol

C16H32O2 — CID 58721001

IUPAC2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol
SMILESCC(=CC(C)(C)CC(C)(C)C)CC(CO)CCO
InChIInChI=1S/C16H32O2/c1-13(9-14(11-18)7-8-17)10-16(5,6)12-15(2,3)4/h10,14,17-18H,7-9,11-12H2,1-6H3
InChIKeyUHNJDEXCDZAOEP-UHFFFAOYSA-N
MW256.43 g/mol
LogP3.78
Rot. Bonds7

About 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol

2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol (PubChem CID 58721001) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol
PubChem CID58721001
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol
SMILESCC(=CC(C)(C)CC(C)(C)C)CC(CO)CCO
InChIInChI=1S/C16H32O2/c1-13(9-14(11-18)7-8-17)10-16(5,6)12-15(2,3)4/h10,14,17-18H,7-9,11-12H2,1-6H3
InChIKeyUHNJDEXCDZAOEP-UHFFFAOYSA-N
XLogP3.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 53.78
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-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol?
The IUPAC name of 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol (CID 58721001) is 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol.
What is the SMILES notation for 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol?
The canonical SMILES for 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol is CC(=CC(C)(C)CC(C)(C)C)CC(CO)CCO.
What is the InChIKey of 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol?
The InChIKey is UHNJDEXCDZAOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-13(9-14(11-18)7-8-17)10-16(5,6)12-15(2,3)4/h10,14,17-18H,7-9,11-12H2,1-6H3.
What are the key properties of 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol?
2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol has a molecular weight of 256.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4,6,6-pentamethylhept-2-enyl)butane-1,4-diol is sourced from PubChem (CID 58721001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).