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

C15H24 — CID 91587373

IUPAC3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane
SMILESCC.Cc1ccc2c(c1C)CCCCC2
InChIInChI=1S/C13H18.C2H6/c1-10-8-9-12-6-4-3-5-7-13(12)11(10)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyNNYGUBVTNGFVCE-UHFFFAOYSA-N
MW204.36 g/mol
LogP4.60
Rot. Bonds

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

3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane (PubChem CID 91587373) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane.

Molecular Properties

Compound Name3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane
PubChem CID91587373
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane
SMILESCC.Cc1ccc2c(c1C)CCCCC2
InChIInChI=1S/C13H18.C2H6/c1-10-8-9-12-6-4-3-5-7-13(12)11(10)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyNNYGUBVTNGFVCE-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.60
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;ethane?
The IUPAC name of 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane (CID 91587373) is 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane.
What is the SMILES notation for 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane?
The canonical SMILES for 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane is CC.Cc1ccc2c(c1C)CCCCC2.
What is the InChIKey of 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane?
The InChIKey is NNYGUBVTNGFVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C2H6/c1-10-8-9-12-6-4-3-5-7-13(12)11(10)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3.
What are the key properties of 3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane?
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane has a molecular weight of 204.36 g/mol, XLogP of 4.60, 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;ethane is sourced from PubChem (CID 91587373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).