5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol

C17H22O — CID 163869120

IUPAC5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol
SMILESCCC(C)(CC)C1C=C(O)C=Cc2ccccc21
InChIInChI=1S/C17H22O/c1-4-17(3,5-2)16-12-14(18)11-10-13-8-6-7-9-15(13)16/h6-12,16,18H,4-5H2,1-3H3
InChIKeyPJFVGHJETQERNG-UHFFFAOYSA-N
MW242.36 g/mol
LogP5.07
Rot. Bonds3

About 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol

5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol (PubChem CID 163869120) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol.

Molecular Properties

Compound Name5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol
PubChem CID163869120
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol
SMILESCCC(C)(CC)C1C=C(O)C=Cc2ccccc21
InChIInChI=1S/C17H22O/c1-4-17(3,5-2)16-12-14(18)11-10-13-8-6-7-9-15(13)16/h6-12,16,18H,4-5H2,1-3H3
InChIKeyPJFVGHJETQERNG-UHFFFAOYSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol?
The IUPAC name of 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol (CID 163869120) is 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol.
What is the SMILES notation for 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol?
The canonical SMILES for 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol is CCC(C)(CC)C1C=C(O)C=Cc2ccccc21.
What is the InChIKey of 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol?
The InChIKey is PJFVGHJETQERNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-4-17(3,5-2)16-12-14(18)11-10-13-8-6-7-9-15(13)16/h6-12,16,18H,4-5H2,1-3H3.
What are the key properties of 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol?
5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol has a molecular weight of 242.36 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol is sourced from PubChem (CID 163869120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).