2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate

C17H20O7 — CID 174559223

IUPAC2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate
SMILESC=CC(=O)OOC(=O)c1ccc(C(=O)OC(CC)C(C)O)cc1C
InChIInChI=1S/C17H20O7/c1-5-14(11(4)18)22-16(20)12-7-8-13(10(3)9-12)17(21)24-23-15(19)6-2/h6-9,11,14,18H,2,5H2,1,3-4H3
InChIKeyWKXDCMDSVJCGIG-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.11
Rot. Bonds6

About 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate

2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate (PubChem CID 174559223) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate.

Molecular Properties

Compound Name2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate
PubChem CID174559223
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate
SMILESC=CC(=O)OOC(=O)c1ccc(C(=O)OC(CC)C(C)O)cc1C
InChIInChI=1S/C17H20O7/c1-5-14(11(4)18)22-16(20)12-7-8-13(10(3)9-12)17(21)24-23-15(19)6-2/h6-9,11,14,18H,2,5H2,1,3-4H3
InChIKeyWKXDCMDSVJCGIG-UHFFFAOYSA-N
XLogP2.11
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate
CID 174614301
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
CID 18506015
2-hydroxypentan-3-yl 2-prop-2-enoyloxyprop-2-enoate;phthalic acid
CID 174433820
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate
CID 159528146
1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967
CID 177132586
CID 177132586
tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate
CID 58999421
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate?
The IUPAC name of 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate (CID 174559223) is 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate.
What is the SMILES notation for 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate?
The canonical SMILES for 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate is C=CC(=O)OOC(=O)c1ccc(C(=O)OC(CC)C(C)O)cc1C.
What is the InChIKey of 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate?
The InChIKey is WKXDCMDSVJCGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-5-14(11(4)18)22-16(20)12-7-8-13(10(3)9-12)17(21)24-23-15(19)6-2/h6-9,11,14,18H,2,5H2,1,3-4H3.
What are the key properties of 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate?
2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate has a molecular weight of 336.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentan-3-yl 3-methyl-4-prop-2-enoylperoxycarbonylbenzoate is sourced from PubChem (CID 174559223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).