1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde

C22H26O3 — CID 166514105

IUPAC1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
SMILESCCCCCc1cc2c(c(O)c1C=O)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C22H26O3/c1-5-6-7-8-15-12-19-20(21(24)17(15)13-23)16-11-14(2)9-10-18(16)22(3,4)25-19/h9-13,24H,5-8H2,1-4H3
InChIKeyVVLQQKDBRMSQQO-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.54
Rot. Bonds5

About 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde

1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde (PubChem CID 166514105) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde.

Molecular Properties

Compound Name1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
PubChem CID166514105
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
SMILESCCCCCc1cc2c(c(O)c1C=O)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C22H26O3/c1-5-6-7-8-15-12-19-20(21(24)17(15)13-23)16-11-14(2)9-10-18(16)22(3,4)25-19/h9-13,24H,5-8H2,1-4H3
InChIKeyVVLQQKDBRMSQQO-UHFFFAOYSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
CID 155575201
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
(1-hydroxy-6,6,9-trimethyl-3-propylbenzo[c]chromen-2-yl)methanediol
CID 162680211
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-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
(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) pentanoate
CID 118642883
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370
2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one
CID 91750650
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde?
The IUPAC name of 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde (CID 166514105) is 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde.
What is the SMILES notation for 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde?
The canonical SMILES for 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde is CCCCCc1cc2c(c(O)c1C=O)-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde?
The InChIKey is VVLQQKDBRMSQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-5-6-7-8-15-12-19-20(21(24)17(15)13-23)16-11-14(2)9-10-18(16)22(3,4)25-19/h9-13,24H,5-8H2,1-4H3.
What are the key properties of 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde?
1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde has a molecular weight of 338.45 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde is sourced from PubChem (CID 166514105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).