[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate

C31H50O3 — CID 11178902

IUPAC[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)C=CC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C31H50O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h18,20-23H,10-17,19H2,1-9H3
InChIKeyPOVXWBPWJVGIRY-UHFFFAOYSA-N
MW470.74 g/mol
LogP9.14
Rot. Bonds13

About [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate (PubChem CID 11178902) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate.

Molecular Properties

Compound Name[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate
PubChem CID11178902
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)C=CC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C31H50O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h18,20-23H,10-17,19H2,1-9H3
InChIKeyPOVXWBPWJVGIRY-UHFFFAOYSA-N
XLogP9.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate?
The IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate (CID 11178902) is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate.
What is the SMILES notation for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate?
The canonical SMILES for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)C=CC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate?
The InChIKey is POVXWBPWJVGIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h18,20-23H,10-17,19H2,1-9H3.
What are the key properties of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate?
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate has a molecular weight of 470.74 g/mol, XLogP of 9.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate is sourced from PubChem (CID 11178902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).