4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one

C21H28O3 — CID 625303

IUPAC4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one
SMILESCCCCCc1cc2c3c(coc3c1)C(CCC(C)=O)C(C)(C)O2
InChIInChI=1S/C21H28O3/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15/h11-13,17H,5-10H2,1-4H3
InChIKeyCSSYBWPIBDITMG-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.79
Rot. Bonds7

About 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one

4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one (PubChem CID 625303) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one
PubChem CID625303
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one
SMILESCCCCCc1cc2c3c(coc3c1)C(CCC(C)=O)C(C)(C)O2
InChIInChI=1S/C21H28O3/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15/h11-13,17H,5-10H2,1-4H3
InChIKeyCSSYBWPIBDITMG-UHFFFAOYSA-N
XLogP5.79
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one with MolForge

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Related Compounds

4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-chromen-4-one;5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-propyl-3H-chromen-4-one;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene;(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol;(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 158645225
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
[2,2-dimethyl-3-[(Z)-3-methyl-4-phosphanylbut-3-enyl]-7-pentyl-3,4-dihydrochromen-5-yl] 2,3-dihydroxypropanoate
CID 137467512
4-(4-hexylphenyl)butan-2-one
CID 67820742
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
CID 143815453
(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10313569
(6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 67865658
5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
3-butyl-1-hydroxy-6,6,9-trimethyl-7,8,9,10a-tetrahydro-6aH-benzo[c]chromen-10-one
CID 164806649
ethyl (6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 71314381
(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol
CID 102506268

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one?
The IUPAC name of 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one (CID 625303) is 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one.
What is the SMILES notation for 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one?
The canonical SMILES for 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one is CCCCCc1cc2c3c(coc3c1)C(CCC(C)=O)C(C)(C)O2.
What is the InChIKey of 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one?
The InChIKey is CSSYBWPIBDITMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15/h11-13,17H,5-10H2,1-4H3.
What are the key properties of 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one?
4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one has a molecular weight of 328.45 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one is sourced from PubChem (CID 625303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).