3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C13H18 — CID 91587374

IUPAC3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCc1ccc2c(c1C)CCCCC2
InChIInChI=1S/C13H18/c1-10-8-9-12-6-4-3-5-7-13(12)11(10)2/h8-9H,3-7H2,1-2H3
InChIKeyNWSZTJTZEYLGOB-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.57
Rot. Bonds

About 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 91587374) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID91587374
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCc1ccc2c(c1C)CCCCC2
InChIInChI=1S/C13H18/c1-10-8-9-12-6-4-3-5-7-13(12)11(10)2/h8-9H,3-7H2,1-2H3
InChIKeyNWSZTJTZEYLGOB-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 91587374) is 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is Cc1ccc2c(c1C)CCCCC2.
What is the InChIKey of 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is NWSZTJTZEYLGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-10-8-9-12-6-4-3-5-7-13(12)11(10)2/h8-9H,3-7H2,1-2H3.
What are the key properties of 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 174.29 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 91587374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).