6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

C21H26O2 — CID 2543

IUPAC6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
InChIKeyVBGLYOIFKLUMQG-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.73
Rot. Bonds4

About 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol (PubChem CID 2543) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
PubChem CID2543
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
InChIKeyVBGLYOIFKLUMQG-UHFFFAOYSA-N
XLogP5.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The IUPAC name of 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol (CID 2543) is 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol.
What is the SMILES notation for 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The canonical SMILES for 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2.
What is the InChIKey of 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The InChIKey is VBGLYOIFKLUMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol has a molecular weight of 310.44 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol is sourced from PubChem (CID 2543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).