6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid

C43H76O9 — CID 10283804

IUPAC6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)OCC(OCC)Oc1ccc(C=O)c(O)c1C(=O)O
InChIInChI=1S/C43H76O9/c1-4-7-9-11-13-15-17-19-21-23-25-27-31-48-34-38(35-49-32-28-26-24-22-20-18-16-14-12-10-8-5-2)51-36-40(50-6-3)52-39-30-29-37(33-44)42(45)41(39)43(46)47/h29-30,33,38,40,45H,4-28,31-32,34-36H2,1-3H3,(H,46,47)
InChIKeyXWVBDMIKTDNXFR-UHFFFAOYSA-N
MW737.07 g/mol
LogP11.46
Rot. Bonds39

About 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid

6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid (PubChem CID 10283804) has the molecular formula C43H76O9 and a molecular weight of 737.07 g/mol. Its IUPAC name is 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid
PubChem CID10283804
Molecular FormulaC43H76O9
Molecular Weight737.07 g/mol
Exact Mass736.55
IUPAC Name6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)OCC(OCC)Oc1ccc(C=O)c(O)c1C(=O)O
InChIInChI=1S/C43H76O9/c1-4-7-9-11-13-15-17-19-21-23-25-27-31-48-34-38(35-49-32-28-26-24-22-20-18-16-14-12-10-8-5-2)51-36-40(50-6-3)52-39-30-29-37(33-44)42(45)41(39)43(46)47/h29-30,33,38,40,45H,4-28,31-32,34-36H2,1-3H3,(H,46,47)
InChIKeyXWVBDMIKTDNXFR-UHFFFAOYSA-N
XLogP11.46
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.07
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid?
The IUPAC name of 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid (CID 10283804) is 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid?
The canonical SMILES for 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid is CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)OCC(OCC)Oc1ccc(C=O)c(O)c1C(=O)O.
What is the InChIKey of 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid?
The InChIKey is XWVBDMIKTDNXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76O9/c1-4-7-9-11-13-15-17-19-21-23-25-27-31-48-34-38(35-49-32-28-26-24-22-20-18-16-14-12-10-8-5-2)51-36-40(50-6-3)52-39-30-29-37(33-44)42(45)41(39)43(46)47/h29-30,33,38,40,45H,4-28,31-32,34-36H2,1-3H3,(H,46,47).
What are the key properties of 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid?
6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid has a molecular weight of 737.07 g/mol, XLogP of 11.46, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1,3-di(tetradecoxy)propan-2-yloxy]-1-ethoxyethoxy]-3-formyl-2-hydroxybenzoic acid is sourced from PubChem (CID 10283804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).