3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione

C15H22O3 — CID 72751066

IUPAC3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
SMILESCC1=CC(=O)C2C(C)(CCC2(O)C(C)C)CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h7,9,13,18H,5-6,8H2,1-4H3
InChIKeyZXKNFFWIVMCXAG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.28
Rot. Bonds1

About 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione

3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione (PubChem CID 72751066) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione.

Molecular Properties

Compound Name3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
PubChem CID72751066
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
SMILESCC1=CC(=O)C2C(C)(CCC2(O)C(C)C)CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h7,9,13,18H,5-6,8H2,1-4H3
InChIKeyZXKNFFWIVMCXAG-UHFFFAOYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione?
The IUPAC name of 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione (CID 72751066) is 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione.
What is the SMILES notation for 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione?
The canonical SMILES for 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione is CC1=CC(=O)C2C(C)(CCC2(O)C(C)C)CC1=O.
What is the InChIKey of 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione?
The InChIKey is ZXKNFFWIVMCXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h7,9,13,18H,5-6,8H2,1-4H3.
What are the key properties of 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione?
3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione has a molecular weight of 250.34 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione is sourced from PubChem (CID 72751066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).