6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene

C14H18 — CID 123817244

IUPAC6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene
SMILESCC1=CCC(C)(C)c2ccccc2C1
InChIInChI=1S/C14H18/c1-11-8-9-14(2,3)13-7-5-4-6-12(13)10-11/h4-8H,9-10H2,1-3H3
InChIKeyYVKBKYZVCBYXEC-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.86
Rot. Bonds

About 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene

6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene (PubChem CID 123817244) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene.

Molecular Properties

Compound Name6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene
PubChem CID123817244
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene
SMILESCC1=CCC(C)(C)c2ccccc2C1
InChIInChI=1S/C14H18/c1-11-8-9-14(2,3)13-7-5-4-6-12(13)10-11/h4-8H,9-10H2,1-3H3
InChIKeyYVKBKYZVCBYXEC-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one
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5,5,9,9-tetramethyl-7,8-dihydro-6H-benzo[7]annulene
CID 125494585
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Frequently Asked Questions

What is the IUPAC name of 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene?
The IUPAC name of 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene (CID 123817244) is 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene.
What is the SMILES notation for 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene?
The canonical SMILES for 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene is CC1=CCC(C)(C)c2ccccc2C1.
What is the InChIKey of 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene?
The InChIKey is YVKBKYZVCBYXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-11-8-9-14(2,3)13-7-5-4-6-12(13)10-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene?
6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene has a molecular weight of 186.30 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,9-trimethyl-5,8-dihydrobenzo[7]annulene is sourced from PubChem (CID 123817244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).