1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol

C17H34O2 — CID 139606108

IUPAC1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol
SMILESC=C(C)CC(C)(C)CC(C)COCC(O)CCCC
InChIInChI=1S/C17H34O2/c1-7-8-9-16(18)13-19-12-15(4)11-17(5,6)10-14(2)3/h15-16,18H,2,7-13H2,1,3-6H3
InChIKeyLKEHBRPBUFRSSM-UHFFFAOYSA-N
MW270.46 g/mol
LogP4.57
Rot. Bonds11

About 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol

1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol (PubChem CID 139606108) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol.

Molecular Properties

Compound Name1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol
PubChem CID139606108
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol
SMILESC=C(C)CC(C)(C)CC(C)COCC(O)CCCC
InChIInChI=1S/C17H34O2/c1-7-8-9-16(18)13-19-12-15(4)11-17(5,6)10-14(2)3/h15-16,18H,2,7-13H2,1,3-6H3
InChIKeyLKEHBRPBUFRSSM-UHFFFAOYSA-N
XLogP4.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
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 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol?
The IUPAC name of 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol (CID 139606108) is 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol.
What is the SMILES notation for 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol?
The canonical SMILES for 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol is C=C(C)CC(C)(C)CC(C)COCC(O)CCCC.
What is the InChIKey of 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol?
The InChIKey is LKEHBRPBUFRSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-7-8-9-16(18)13-19-12-15(4)11-17(5,6)10-14(2)3/h15-16,18H,2,7-13H2,1,3-6H3.
What are the key properties of 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol?
1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol has a molecular weight of 270.46 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4,6-tetramethylhept-6-enoxy)hexan-2-ol is sourced from PubChem (CID 139606108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).