4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid

C16H16O7 — CID 122419882

IUPAC4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
SMILESC=CC(=O)OCC(COc1ccc(C(=O)O)cc1)OC(=O)C=C
InChIInChI=1S/C16H16O7/c1-3-14(17)22-10-13(23-15(18)4-2)9-21-12-7-5-11(6-8-12)16(19)20/h3-8,13H,1-2,9-10H2,(H,19,20)
InChIKeyFCBWSAHNNDSGAH-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.59
Rot. Bonds9

About 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid

4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid (PubChem CID 122419882) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
PubChem CID122419882
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
SMILESC=CC(=O)OCC(COc1ccc(C(=O)O)cc1)OC(=O)C=C
InChIInChI=1S/C16H16O7/c1-3-14(17)22-10-13(23-15(18)4-2)9-21-12-7-5-11(6-8-12)16(19)20/h3-8,13H,1-2,9-10H2,(H,19,20)
InChIKeyFCBWSAHNNDSGAH-UHFFFAOYSA-N
XLogP1.59
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
CID 126666524
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
CID 118671524
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate
CID 126666525
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate
CID 138702512
[1-(4-formylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 145121720

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid?
The IUPAC name of 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid (CID 122419882) is 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid.
What is the SMILES notation for 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid?
The canonical SMILES for 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid is C=CC(=O)OCC(COc1ccc(C(=O)O)cc1)OC(=O)C=C.
What is the InChIKey of 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid?
The InChIKey is FCBWSAHNNDSGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-3-14(17)22-10-13(23-15(18)4-2)9-21-12-7-5-11(6-8-12)16(19)20/h3-8,13H,1-2,9-10H2,(H,19,20).
What are the key properties of 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid?
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid is sourced from PubChem (CID 122419882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).