1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid

C23H26O5 — CID 155242166

IUPAC1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
SMILESCCCCCc1cc2c(c(OC=O)c1C(=O)O)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C23H26O5/c1-5-6-7-8-15-12-18-20(21(27-13-24)19(15)22(25)26)16-11-14(2)9-10-17(16)23(3,4)28-18/h9-13H,5-8H2,1-4H3,(H,25,26)
InChIKeyMGDOZWFOWHAANC-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.26
Rot. Bonds7

About 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid

1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid (PubChem CID 155242166) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid.

Molecular Properties

Compound Name1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
PubChem CID155242166
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
SMILESCCCCCc1cc2c(c(OC=O)c1C(=O)O)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C23H26O5/c1-5-6-7-8-15-12-18-20(21(27-13-24)19(15)22(25)26)16-11-14(2)9-10-17(16)23(3,4)28-18/h9-13H,5-8H2,1-4H3,(H,25,26)
InChIKeyMGDOZWFOWHAANC-UHFFFAOYSA-N
XLogP5.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate
CID 24850050
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
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
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-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
CID 155575201
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258
2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one
CID 91750650
(1-hydroxy-6,6,9-trimethyl-3-propylbenzo[c]chromen-2-yl)methanediol
CID 162680211
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370

Frequently Asked Questions

What is the IUPAC name of 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid?
The IUPAC name of 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid (CID 155242166) is 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid.
What is the SMILES notation for 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid?
The canonical SMILES for 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid is CCCCCc1cc2c(c(OC=O)c1C(=O)O)-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid?
The InChIKey is MGDOZWFOWHAANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-5-6-7-8-15-12-18-20(21(27-13-24)19(15)22(25)26)16-11-14(2)9-10-17(16)23(3,4)28-18/h9-13H,5-8H2,1-4H3,(H,25,26).
What are the key properties of 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid?
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid is sourced from PubChem (CID 155242166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).