7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one

C12H16O — CID 123703518

IUPAC7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one
SMILESCC1(C)C=C2CCCC2=CC(=O)C1
InChIInChI=1S/C12H16O/c1-12(2)7-10-5-3-4-9(10)6-11(13)8-12/h6-7H,3-5,8H2,1-2H3
InChIKeyFNWCVELKHSQWOL-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.02
Rot. Bonds

About 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one

7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one (PubChem CID 123703518) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one
PubChem CID123703518
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one
SMILESCC1(C)C=C2CCCC2=CC(=O)C1
InChIInChI=1S/C12H16O/c1-12(2)7-10-5-3-4-9(10)6-11(13)8-12/h6-7H,3-5,8H2,1-2H3
InChIKeyFNWCVELKHSQWOL-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 10107799
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320321
tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone
CID 15759179
3-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 83390782
8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 577910
4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one
CID 18320279
bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)
CID 159666803
3-(2-methylphenyl)cyclohex-2-en-1-one
CID 53254684
CID 22314868
CID 22314868
5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one
CID 157262745

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one?
The IUPAC name of 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one (CID 123703518) is 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one.
What is the SMILES notation for 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one?
The canonical SMILES for 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one is CC1(C)C=C2CCCC2=CC(=O)C1.
What is the InChIKey of 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one?
The InChIKey is FNWCVELKHSQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-12(2)7-10-5-3-4-9(10)6-11(13)8-12/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one?
7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one has a molecular weight of 176.26 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one is sourced from PubChem (CID 123703518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).