3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane

C15H30O — CID 142183669

IUPAC3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane
SMILESCC.CC.CC(CO)C(C)C1=CCCC=C1
InChIInChI=1S/C11H18O.2C2H6/c1-9(8-12)10(2)11-6-4-3-5-7-11;2*1-2/h4,6-7,9-10,12H,3,5,8H2,1-2H3;2*1-2H3
InChIKeyXFNZOCGJDIQBFY-UHFFFAOYSA-N
MW226.40 g/mol
LogP4.58
Rot. Bonds3

About 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane

3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane (PubChem CID 142183669) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane
PubChem CID142183669
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane
SMILESCC.CC.CC(CO)C(C)C1=CCCC=C1
InChIInChI=1S/C11H18O.2C2H6/c1-9(8-12)10(2)11-6-4-3-5-7-11;2*1-2/h4,6-7,9-10,12H,3,5,8H2,1-2H3;2*1-2H3
InChIKeyXFNZOCGJDIQBFY-UHFFFAOYSA-N
XLogP4.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane (CID 142183669) is 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane is CC.CC.CC(CO)C(C)C1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane?
The InChIKey is XFNZOCGJDIQBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O.2C2H6/c1-9(8-12)10(2)11-6-4-3-5-7-11;2*1-2/h4,6-7,9-10,12H,3,5,8H2,1-2H3;2*1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane?
3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane has a molecular weight of 226.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2-methylbutan-1-ol;ethane is sourced from PubChem (CID 142183669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).