9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one

C20H26O2 — CID 12045776

IUPAC9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one
SMILESCCCCC12CCCC(=O)C(C)=C1c1ccc(OC)cc1C2
InChIInChI=1S/C20H26O2/c1-4-5-10-20-11-6-7-18(21)14(2)19(20)17-9-8-16(22-3)12-15(17)13-20/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeyOWXYDCGRUZHQLJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.95
Rot. Bonds4

About 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one

9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one (PubChem CID 12045776) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one.

Molecular Properties

Compound Name9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one
PubChem CID12045776
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one
SMILESCCCCC12CCCC(=O)C(C)=C1c1ccc(OC)cc1C2
InChIInChI=1S/C20H26O2/c1-4-5-10-20-11-6-7-18(21)14(2)19(20)17-9-8-16(22-3)12-15(17)13-20/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeyOWXYDCGRUZHQLJ-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one with MolForge

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Related Compounds

2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one
CID 12045757
2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
CID 89098107
2-ethenyl-5-methoxy-2-pentyl-3H-inden-1-one
CID 89098105
7-hydroxy-1-methyl-3a-propyl-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one
CID 10422553
(2S,9aR)-9a-butyl-2,7-dihydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one
CID 58680138
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
9a-butyl-4-(furan-2-yl)-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 10268080
1-butyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol
CID 102290359
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
ethene;5-methoxyspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 161055612
8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
CID 626247
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561

Frequently Asked Questions

What is the IUPAC name of 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one?
The IUPAC name of 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one (CID 12045776) is 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one.
What is the SMILES notation for 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one?
The canonical SMILES for 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one is CCCCC12CCCC(=O)C(C)=C1c1ccc(OC)cc1C2.
What is the InChIKey of 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one?
The InChIKey is OWXYDCGRUZHQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-4-5-10-20-11-6-7-18(21)14(2)19(20)17-9-8-16(22-3)12-15(17)13-20/h8-9,12H,4-7,10-11,13H2,1-3H3.
What are the key properties of 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one?
9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one has a molecular weight of 298.43 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one is sourced from PubChem (CID 12045776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).