benzoic acid;3-hydroxypropyl prop-2-enoate

C13H16O5 — CID 161094010

IUPACbenzoic acid;3-hydroxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H10O3/c8-7(9)6-4-2-1-3-5-6;1-2-6(8)9-5-3-4-7/h1-5H,(H,8,9);2,7H,1,3-5H2
InChIKeyUHNYQOSYULALJU-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.48
Rot. Bonds5

About benzoic acid;3-hydroxypropyl prop-2-enoate

benzoic acid;3-hydroxypropyl prop-2-enoate (PubChem CID 161094010) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is benzoic acid;3-hydroxypropyl prop-2-enoate.

Molecular Properties

Compound Namebenzoic acid;3-hydroxypropyl prop-2-enoate
PubChem CID161094010
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namebenzoic acid;3-hydroxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H10O3/c8-7(9)6-4-2-1-3-5-6;1-2-6(8)9-5-3-4-7/h1-5H,(H,8,9);2,7H,1,3-5H2
InChIKeyUHNYQOSYULALJU-UHFFFAOYSA-N
XLogP1.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
12-hydroxydodecyl prop-2-enoate
CID 19859974
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-hydroxypropyl prop-2-enoate?
The IUPAC name of benzoic acid;3-hydroxypropyl prop-2-enoate (CID 161094010) is benzoic acid;3-hydroxypropyl prop-2-enoate.
What is the SMILES notation for benzoic acid;3-hydroxypropyl prop-2-enoate?
The canonical SMILES for benzoic acid;3-hydroxypropyl prop-2-enoate is C=CC(=O)OCCCO.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3-hydroxypropyl prop-2-enoate?
The InChIKey is UHNYQOSYULALJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H10O3/c8-7(9)6-4-2-1-3-5-6;1-2-6(8)9-5-3-4-7/h1-5H,(H,8,9);2,7H,1,3-5H2.
What are the key properties of benzoic acid;3-hydroxypropyl prop-2-enoate?
benzoic acid;3-hydroxypropyl prop-2-enoate has a molecular weight of 252.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-hydroxypropyl prop-2-enoate is sourced from PubChem (CID 161094010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).