9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol

C16H24O2 — CID 67725409

IUPAC9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol
SMILESCCCCCC(C)(C)c1c2ccc(O)c1CCO2
InChIInChI=1S/C16H24O2/c1-4-5-6-10-16(2,3)15-12-9-11-18-14(15)8-7-13(12)17/h7-8,17H,4-6,9-11H2,1-3H3
InChIKeyLKGDWXYUPSPTPF-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.18
Rot. Bonds5

About 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol

9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol (PubChem CID 67725409) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol.

Molecular Properties

Compound Name9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol
PubChem CID67725409
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol
SMILESCCCCCC(C)(C)c1c2ccc(O)c1CCO2
InChIInChI=1S/C16H24O2/c1-4-5-6-10-16(2,3)15-12-9-11-18-14(15)8-7-13(12)17/h7-8,17H,4-6,9-11H2,1-3H3
InChIKeyLKGDWXYUPSPTPF-UHFFFAOYSA-N
XLogP4.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Delta-Tocotrienol
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Tocotrienol
CID 9929901
Gamma-Tocotrienol
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Beta-Tocopherol
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beta-Tocotrienol
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Hthq
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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol?
The IUPAC name of 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol (CID 67725409) is 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol.
What is the SMILES notation for 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol?
The canonical SMILES for 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol is CCCCCC(C)(C)c1c2ccc(O)c1CCO2.
What is the InChIKey of 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol?
The InChIKey is LKGDWXYUPSPTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-5-6-10-16(2,3)15-12-9-11-18-14(15)8-7-13(12)17/h7-8,17H,4-6,9-11H2,1-3H3.
What are the key properties of 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol?
9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol has a molecular weight of 248.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol is sourced from PubChem (CID 67725409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).