3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C16H24O — CID 63512503

IUPAC3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCCC(C)c1ccc2c(c1)C(O)CC(C)CC2
InChIInChI=1S/C16H24O/c1-4-12(3)14-8-7-13-6-5-11(2)9-16(17)15(13)10-14/h7-8,10-12,16-17H,4-6,9H2,1-3H3
InChIKeyZKTKKPLYXMFSPR-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.21
Rot. Bonds2

About 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 63512503) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID63512503
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCCC(C)c1ccc2c(c1)C(O)CC(C)CC2
InChIInChI=1S/C16H24O/c1-4-12(3)14-8-7-13-6-5-11(2)9-16(17)15(13)10-14/h7-8,10-12,16-17H,4-6,9H2,1-3H3
InChIKeyZKTKKPLYXMFSPR-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 63512503) is 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is CCC(C)c1ccc2c(c1)C(O)CC(C)CC2.
What is the InChIKey of 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is ZKTKKPLYXMFSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-4-12(3)14-8-7-13-6-5-11(2)9-16(17)15(13)10-14/h7-8,10-12,16-17H,4-6,9H2,1-3H3.
What are the key properties of 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 232.37 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 63512503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).