4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid

C27H36O9 — CID 66897152

IUPAC4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid
SMILESC=COCCCCC(CCCCOC=C)(CCCOC=C)OC(=O)c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H36O9/c1-4-33-17-9-7-14-27(16-11-19-35-6-3,15-8-10-18-34-5-2)36-26(32)22-13-12-21(24(28)29)20-23(22)25(30)31/h4-6,12-13,20H,1-3,7-11,14-19H2,(H,28,29)(H,30,31)
InChIKeyUZVVFWQBAGWUKN-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.58
Rot. Bonds21

About 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid

4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid (PubChem CID 66897152) has the molecular formula C27H36O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid
PubChem CID66897152
Molecular FormulaC27H36O9
Molecular Weight504.58 g/mol
Exact Mass504.24
IUPAC Name4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid
SMILESC=COCCCCC(CCCCOC=C)(CCCOC=C)OC(=O)c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H36O9/c1-4-33-17-9-7-14-27(16-11-19-35-6-3,15-8-10-18-34-5-2)36-26(32)22-13-12-21(24(28)29)20-23(22)25(30)31/h4-6,12-13,20H,1-3,7-11,14-19H2,(H,28,29)(H,30,31)
InChIKeyUZVVFWQBAGWUKN-UHFFFAOYSA-N
XLogP5.58
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 101496232
4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
CID 118453641
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
CID 118453631
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
3,4-bis(3-ethenoxypropyl)phthalic acid
CID 90257138
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034

Frequently Asked Questions

What is the IUPAC name of 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid (CID 66897152) is 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid is C=COCCCCC(CCCCOC=C)(CCCOC=C)OC(=O)c1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid?
The InChIKey is UZVVFWQBAGWUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O9/c1-4-33-17-9-7-14-27(16-11-19-35-6-3,15-8-10-18-34-5-2)36-26(32)22-13-12-21(24(28)29)20-23(22)25(30)31/h4-6,12-13,20H,1-3,7-11,14-19H2,(H,28,29)(H,30,31).
What are the key properties of 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid?
4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid has a molecular weight of 504.58 g/mol, XLogP of 5.58, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 66897152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).