[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate

C27H44O3 — CID 90035908

IUPAC[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C27H44O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-17-27(6)19-24-18-25(29-23(5)28)15-16-26(24)30-27/h15-16,18,20-22H,7-14,17,19H2,1-6H3
InChIKeyWFGAKEKEMXVWEW-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.74
Rot. Bonds13

About [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate

[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate (PubChem CID 90035908) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate
PubChem CID90035908
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C27H44O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-17-27(6)19-24-18-25(29-23(5)28)15-16-26(24)30-27/h15-16,18,20-22H,7-14,17,19H2,1-6H3
InChIKeyWFGAKEKEMXVWEW-UHFFFAOYSA-N
XLogP7.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate
CID 135073265
[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate
CID 11432441
7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
CID 59545061
disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
CID 66561808
[2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate
CID 19900615
[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate
CID 162861566
[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
CID 164511032
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 11169913
[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11605771
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate
CID 101108771
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate?
The IUPAC name of [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate (CID 90035908) is [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate?
The canonical SMILES for [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate is CC(=O)Oc1ccc2c(c1)CC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate?
The InChIKey is WFGAKEKEMXVWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-17-27(6)19-24-18-25(29-23(5)28)15-16-26(24)30-27/h15-16,18,20-22H,7-14,17,19H2,1-6H3.
What are the key properties of [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate?
[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate has a molecular weight of 416.65 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 90035908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).