2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid

C15H18O6 — CID 141409155

IUPAC2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid
SMILESC=CCOC(CCO)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H18O6/c1-2-9-20-11(7-8-16)10-21-15(19)13-6-4-3-5-12(13)14(17)18/h2-6,11,16H,1,7-10H2,(H,17,18)
InChIKeySLJVPPAWZGAVIR-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.50
Rot. Bonds9

About 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid

2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid (PubChem CID 141409155) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid
PubChem CID141409155
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid
SMILESC=CCOC(CCO)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H18O6/c1-2-9-20-11(7-8-16)10-21-15(19)13-6-4-3-5-12(13)14(17)18/h2-6,11,16H,1,7-10H2,(H,17,18)
InChIKeySLJVPPAWZGAVIR-UHFFFAOYSA-N
XLogP1.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid
CID 141057144
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
2-[1-[2-[2-(2-carboxybenzoyl)oxy-5-methyl-4-oxohex-5-enoxy]carbonylbenzoyl]oxy-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoic acid
CID 59167282
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
CID 174812366
2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid
CID 68549298
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid?
The IUPAC name of 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid (CID 141409155) is 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid is C=CCOC(CCO)COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid?
The InChIKey is SLJVPPAWZGAVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-2-9-20-11(7-8-16)10-21-15(19)13-6-4-3-5-12(13)14(17)18/h2-6,11,16H,1,7-10H2,(H,17,18).
What are the key properties of 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid?
2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid has a molecular weight of 294.30 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid is sourced from PubChem (CID 141409155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).