propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate

C36H62O5 — CID 90441693

IUPACpropan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate
SMILESCc1cc2c(c(C)c1OCCOCCC(=O)OC(C)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C36H62O5/c1-26(2)13-10-14-28(5)15-11-16-29(6)17-12-20-36(9)21-18-32-31(8)35(30(7)25-33(32)41-36)39-24-23-38-22-19-34(37)40-27(3)4/h25-29H,10-24H2,1-9H3
InChIKeyLXYOPYKQMXYDHF-UHFFFAOYSA-N
MW574.89 g/mol
LogP9.56
Rot. Bonds20

About propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate

propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate (PubChem CID 90441693) has the molecular formula C36H62O5 and a molecular weight of 574.89 g/mol. Its IUPAC name is propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate
PubChem CID90441693
Molecular FormulaC36H62O5
Molecular Weight574.89 g/mol
Exact Mass574.46
IUPAC Namepropan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate
SMILESCc1cc2c(c(C)c1OCCOCCC(=O)OC(C)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C36H62O5/c1-26(2)13-10-14-28(5)15-11-16-29(6)17-12-20-36(9)21-18-32-31(8)35(30(7)25-33(32)41-36)39-24-23-38-22-19-34(37)40-27(3)4/h25-29H,10-24H2,1-9H3
InChIKeyLXYOPYKQMXYDHF-UHFFFAOYSA-N
XLogP9.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate?
The IUPAC name of propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate (CID 90441693) is propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate.
What is the SMILES notation for propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate?
The canonical SMILES for propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate is Cc1cc2c(c(C)c1OCCOCCC(=O)OC(C)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate?
The InChIKey is LXYOPYKQMXYDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O5/c1-26(2)13-10-14-28(5)15-11-16-29(6)17-12-20-36(9)21-18-32-31(8)35(30(7)25-33(32)41-36)39-24-23-38-22-19-34(37)40-27(3)4/h25-29H,10-24H2,1-9H3.
What are the key properties of propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate?
propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate has a molecular weight of 574.89 g/mol, XLogP of 9.56, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate is sourced from PubChem (CID 90441693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).