2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid

C38H48O7 — CID 67350142

IUPAC2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c(C)c(OC(=O)c3cc(C(=O)O)ccc3C(=O)O)c(C)c(C)c2O1
InChIInChI=1S/C38H48O7/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-38(8)21-19-30-28(7)33(26(5)27(6)34(30)45-38)44-37(43)32-22-29(35(39)40)17-18-31(32)36(41)42/h12,14,16-18,22H,9-11,13,15,19-21H2,1-8H3,(H,39,40)(H,41,42)
InChIKeyPMUIKVROWIISMT-UHFFFAOYSA-N
MW616.80 g/mol
LogP9.51
Rot. Bonds13

About 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid

2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid (PubChem CID 67350142) has the molecular formula C38H48O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid.

Molecular Properties

Compound Name2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid
PubChem CID67350142
Molecular FormulaC38H48O7
Molecular Weight616.80 g/mol
Exact Mass616.34
IUPAC Name2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c(C)c(OC(=O)c3cc(C(=O)O)ccc3C(=O)O)c(C)c(C)c2O1
InChIInChI=1S/C38H48O7/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-38(8)21-19-30-28(7)33(26(5)27(6)34(30)45-38)44-37(43)32-22-29(35(39)40)17-18-31(32)36(41)42/h12,14,16-18,22H,9-11,13,15,19-21H2,1-8H3,(H,39,40)(H,41,42)
InChIKeyPMUIKVROWIISMT-UHFFFAOYSA-N
XLogP9.51
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid?
The IUPAC name of 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid (CID 67350142) is 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid.
What is the SMILES notation for 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid?
The canonical SMILES for 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid is CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c(C)c(OC(=O)c3cc(C(=O)O)ccc3C(=O)O)c(C)c(C)c2O1.
What is the InChIKey of 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid?
The InChIKey is PMUIKVROWIISMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O7/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-38(8)21-19-30-28(7)33(26(5)27(6)34(30)45-38)44-37(43)32-22-29(35(39)40)17-18-31(32)36(41)42/h12,14,16-18,22H,9-11,13,15,19-21H2,1-8H3,(H,39,40)(H,41,42).
What are the key properties of 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid?
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid has a molecular weight of 616.80 g/mol, XLogP of 9.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid is sourced from PubChem (CID 67350142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).