3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol

C13H17ClO — CID 62934374

IUPAC3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCC1(C)CCc2ccc(Cl)cc2C(O)C1
InChIInChI=1S/C13H17ClO/c1-13(2)6-5-9-3-4-10(14)7-11(9)12(15)8-13/h3-4,7,12,15H,5-6,8H2,1-2H3
InChIKeyMRXBFJRGDSYGST-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.74
Rot. Bonds

About 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol

3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol (PubChem CID 62934374) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol.

Molecular Properties

Compound Name3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
PubChem CID62934374
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCC1(C)CCc2ccc(Cl)cc2C(O)C1
InChIInChI=1S/C13H17ClO/c1-13(2)6-5-9-3-4-10(14)7-11(9)12(15)8-13/h3-4,7,12,15H,5-6,8H2,1-2H3
InChIKeyMRXBFJRGDSYGST-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol?
The IUPAC name of 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol (CID 62934374) is 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol.
What is the SMILES notation for 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol?
The canonical SMILES for 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol is CC1(C)CCc2ccc(Cl)cc2C(O)C1.
What is the InChIKey of 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol?
The InChIKey is MRXBFJRGDSYGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-13(2)6-5-9-3-4-10(14)7-11(9)12(15)8-13/h3-4,7,12,15H,5-6,8H2,1-2H3.
What are the key properties of 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol?
3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol has a molecular weight of 224.73 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol is sourced from PubChem (CID 62934374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).