2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione

C18H30O2 — CID 170402507

IUPAC2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione
SMILESCCC1(CC)CCCC2CC(CC)(CC)C(=O)C2C1=O
InChIInChI=1S/C18H30O2/c1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19/h13-14H,5-12H2,1-4H3
InChIKeyGPBRTRWMUUXKME-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.56
Rot. Bonds4

About 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione

2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione (PubChem CID 170402507) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione.

Molecular Properties

Compound Name2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione
PubChem CID170402507
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione
SMILESCCC1(CC)CCCC2CC(CC)(CC)C(=O)C2C1=O
InChIInChI=1S/C18H30O2/c1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19/h13-14H,5-12H2,1-4H3
InChIKeyGPBRTRWMUUXKME-UHFFFAOYSA-N
XLogP4.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione?
The IUPAC name of 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione (CID 170402507) is 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione.
What is the SMILES notation for 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione?
The canonical SMILES for 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione is CCC1(CC)CCCC2CC(CC)(CC)C(=O)C2C1=O.
What is the InChIKey of 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione?
The InChIKey is GPBRTRWMUUXKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19/h13-14H,5-12H2,1-4H3.
What are the key properties of 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione?
2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione has a molecular weight of 278.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione is sourced from PubChem (CID 170402507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).