(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione

C15H20O2 — CID 162871957

IUPAC(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione
SMILESCC(C)=C1C(=O)CC[C@H](C)[C@H]2CC(=O)C(C)=C12
InChIInChI=1S/C15H20O2/c1-8(2)14-12(16)6-5-9(3)11-7-13(17)10(4)15(11)14/h9,11H,5-7H2,1-4H3/t9-,11+/m0/s1
InChIKeyMDMAYZHYSHWNFI-GXSJLCMTSA-N
MW232.32 g/mol
LogP3.23
Rot. Bonds

About (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione

(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione (PubChem CID 162871957) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione.

Molecular Properties

Compound Name(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione
PubChem CID162871957
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione
SMILESCC(C)=C1C(=O)CC[C@H](C)[C@H]2CC(=O)C(C)=C12
InChIInChI=1S/C15H20O2/c1-8(2)14-12(16)6-5-9(3)11-7-13(17)10(4)15(11)14/h9,11H,5-7H2,1-4H3/t9-,11+/m0/s1
InChIKeyMDMAYZHYSHWNFI-GXSJLCMTSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one
CID 11264442
(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one
CID 162825637
(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 11160719
(6aR)-3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione
CID 162402621
2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
CID 25212131
(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
CID 163108945
2-methyl-5-propan-2-ylidenecyclohexane-1-carboxylic acid
CID 69136768
2,3,5-trimethylcyclohept-2-en-1-one
CID 142093002
2,4-dimethyl-3-phenylcyclopent-2-en-1-one
CID 14758486
(3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
CID 10726011
(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one
CID 15475316
(3S)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
CID 89486334

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione?
The IUPAC name of (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione (CID 162871957) is (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione.
What is the SMILES notation for (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione?
The canonical SMILES for (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione is CC(C)=C1C(=O)CC[C@H](C)[C@H]2CC(=O)C(C)=C12.
What is the InChIKey of (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione?
The InChIKey is MDMAYZHYSHWNFI-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H20O2/c1-8(2)14-12(16)6-5-9(3)11-7-13(17)10(4)15(11)14/h9,11H,5-7H2,1-4H3/t9-,11+/m0/s1.
What are the key properties of (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione?
(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione has a molecular weight of 232.32 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione is sourced from PubChem (CID 162871957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).