3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid

C22H32O8 — CID 175525033

IUPAC3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid
SMILESC=CCOCCCOCCCOCCCOCCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H32O8/c1-2-9-26-10-4-11-27-12-5-13-28-14-6-15-29-16-17-30-22(25)20-8-3-7-19(18-20)21(23)24/h2-3,7-8,18H,1,4-6,9-17H2,(H,23,24)
InChIKeyRFEWCTWULHFJRF-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.96
Rot. Bonds19

About 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid

3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid (PubChem CID 175525033) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid
PubChem CID175525033
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid
SMILESC=CCOCCCOCCCOCCCOCCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H32O8/c1-2-9-26-10-4-11-27-12-5-13-28-14-6-15-29-16-17-30-22(25)20-8-3-7-19(18-20)21(23)24/h2-3,7-8,18H,1,4-6,9-17H2,(H,23,24)
InChIKeyRFEWCTWULHFJRF-UHFFFAOYSA-N
XLogP2.96
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054
3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 143811775
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate
CID 91257427
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid?
The IUPAC name of 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid (CID 175525033) is 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid is C=CCOCCCOCCCOCCCOCCOC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid?
The InChIKey is RFEWCTWULHFJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O8/c1-2-9-26-10-4-11-27-12-5-13-28-14-6-15-29-16-17-30-22(25)20-8-3-7-19(18-20)21(23)24/h2-3,7-8,18H,1,4-6,9-17H2,(H,23,24).
What are the key properties of 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid?
3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid has a molecular weight of 424.49 g/mol, XLogP of 2.96, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 175525033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).