(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate

C23H28O3 — CID 90473109

IUPAC(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
SMILESCCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/C23H28O3/c1-6-7-8-9-17-13-20(25-16(3)24)22-18-12-15(2)10-11-19(18)23(4,5)26-21(22)14-17/h10-14H,6-9H2,1-5H3
InChIKeyLCXOAMRAVSWHBP-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.95
Rot. Bonds5

About (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate

(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate (PubChem CID 90473109) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate.

Molecular Properties

Compound Name(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
PubChem CID90473109
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
SMILESCCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/C23H28O3/c1-6-7-8-9-17-13-20(25-16(3)24)22-18-12-15(2)10-11-19(18)23(4,5)26-21(22)14-17/h10-14H,6-9H2,1-5H3
InChIKeyLCXOAMRAVSWHBP-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
(5,5-dimethyl-8-tetradecylchromeno[4,3-c]pyridin-10-yl) acetate
CID 70565266
(8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate
CID 70565887
3-butyl-6,6,9-trimethylbenzo[c]chromen-1-ol;3-ethyl-6,6,9-trimethylbenzo[c]chromen-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;3,6,6,9-tetramethylbenzo[c]chromen-1-ol;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 160916572
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370
1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
1-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]-6,6,9-trimethyl-3-pentylbenzo[c]chromene
CID 172914325
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258
4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 172869964
6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
CID 155575166
6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol
CID 155575218

Frequently Asked Questions

What is the IUPAC name of (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate?
The IUPAC name of (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate (CID 90473109) is (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate.
What is the SMILES notation for (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate?
The canonical SMILES for (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate is CCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2.
What is the InChIKey of (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate?
The InChIKey is LCXOAMRAVSWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-6-7-8-9-17-13-20(25-16(3)24)22-18-12-15(2)10-11-19(18)23(4,5)26-21(22)14-17/h10-14H,6-9H2,1-5H3.
What are the key properties of (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate?
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate has a molecular weight of 352.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate is sourced from PubChem (CID 90473109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).