ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid

C17H22O7 — CID 174541973

IUPACethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid
SMILESC=CC(=O)OC(OC(=O)c1ccccc1C(=O)O)C(C)(C)O.CC
InChIInChI=1S/C15H16O7.C2H6/c1-4-11(16)21-14(15(2,3)20)22-13(19)10-8-6-5-7-9(10)12(17)18;1-2/h4-8,14,20H,1H2,2-3H3,(H,17,18);1-2H3
InChIKeyKTZSZAWIXUKHNU-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.39
Rot. Bonds6

About ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid

ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid (PubChem CID 174541973) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid.

Molecular Properties

Compound Nameethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid
PubChem CID174541973
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Nameethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid
SMILESC=CC(=O)OC(OC(=O)c1ccccc1C(=O)O)C(C)(C)O.CC
InChIInChI=1S/C15H16O7.C2H6/c1-4-11(16)21-14(15(2,3)20)22-13(19)10-8-6-5-7-9(10)12(17)18;1-2/h4-8,14,20H,1H2,2-3H3,(H,17,18);1-2H3
InChIKeyKTZSZAWIXUKHNU-UHFFFAOYSA-N
XLogP2.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 174350482
phthalic acid;prop-2-eneperoxoic acid
CID 159200094
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
2-(1-prop-2-enoyloxyethoxy)benzoic acid
CID 18934237
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
CID 67546504
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
CID 18506015
2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid
CID 174391621
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid?
The IUPAC name of ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid (CID 174541973) is ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid.
What is the SMILES notation for ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid?
The canonical SMILES for ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid is C=CC(=O)OC(OC(=O)c1ccccc1C(=O)O)C(C)(C)O.CC.
What is the InChIKey of ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid?
The InChIKey is KTZSZAWIXUKHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7.C2H6/c1-4-11(16)21-14(15(2,3)20)22-13(19)10-8-6-5-7-9(10)12(17)18;1-2/h4-8,14,20H,1H2,2-3H3,(H,17,18);1-2H3.
What are the key properties of ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid?
ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid is sourced from PubChem (CID 174541973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).