4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid

C14H14O7 — CID 101004766

IUPAC4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
SMILESCC(COc1ccc(C(=O)O)cc1)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H14O7/c1-9(21-13(17)7-6-12(15)16)8-20-11-4-2-10(3-5-11)14(18)19/h2-7,9H,8H2,1H3,(H,15,16)(H,18,19)/b7-6+
InChIKeyPVDZYISYFDDKEM-VOTSOKGWSA-N
MW294.26 g/mol
LogP1.34
Rot. Bonds7

About 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid

4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid (PubChem CID 101004766) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
PubChem CID101004766
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
SMILESCC(COc1ccc(C(=O)O)cc1)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H14O7/c1-9(21-13(17)7-6-12(15)16)8-20-11-4-2-10(3-5-11)14(18)19/h2-7,9H,8H2,1H3,(H,15,16)(H,18,19)/b7-6+
InChIKeyPVDZYISYFDDKEM-VOTSOKGWSA-N
XLogP1.34
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-butoxypropoxy)benzoic acid
CID 150329257
4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid
CID 54309665
1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate
CID 20746543
1-phenoxypropan-2-yl benzoate
CID 59854364
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
(Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914319
(E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389930
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389955
4-(4-methylpentoxy)benzoic acid
CID 22645282

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid?
The IUPAC name of 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid (CID 101004766) is 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid?
The canonical SMILES for 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid is CC(COc1ccc(C(=O)O)cc1)OC(=O)/C=C/C(=O)O.
What is the InChIKey of 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid?
The InChIKey is PVDZYISYFDDKEM-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14O7/c1-9(21-13(17)7-6-12(15)16)8-20-11-4-2-10(3-5-11)14(18)19/h2-7,9H,8H2,1H3,(H,15,16)(H,18,19)/b7-6+.
What are the key properties of 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid?
4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid is sourced from PubChem (CID 101004766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).