2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene

C13H20 — CID 21188964

IUPAC2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene
SMILESCC1=CC2=C(C1)CCCCC2(C)C
InChIInChI=1S/C13H20/c1-10-8-11-6-4-5-7-13(2,3)12(11)9-10/h9H,4-8H2,1-3H3
InChIKeyKTZMNUZOTYYTIJ-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.70
Rot. Bonds

About 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene

2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene (PubChem CID 21188964) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene.

Molecular Properties

Compound Name2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene
PubChem CID21188964
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene
SMILESCC1=CC2=C(C1)CCCCC2(C)C
InChIInChI=1S/C13H20/c1-10-8-11-6-4-5-7-13(2,3)12(11)9-10/h9H,4-8H2,1-3H3
InChIKeyKTZMNUZOTYYTIJ-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity276

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene?
The IUPAC name of 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene (CID 21188964) is 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene.
What is the SMILES notation for 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene?
The canonical SMILES for 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene is CC1=CC2=C(C1)CCCCC2(C)C.
What is the InChIKey of 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene?
The InChIKey is KTZMNUZOTYYTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-10-8-11-6-4-5-7-13(2,3)12(11)9-10/h9H,4-8H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene?
2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene has a molecular weight of 176.30 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-5,6,7,8-tetrahydro-1H-azulene is sourced from PubChem (CID 21188964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).