(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride

C32H41ClO8 — CID 160698630

IUPAC(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OC(C)(C)CCOC(=O)c1ccccc1.CC(C)(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O4.C12H16O3.C4H5ClO/c1-12(2)14(17)20-16(3,4)10-11-19-15(18)13-8-6-5-7-9-13;1-12(2,14)8-9-15-11(13)10-6-4-3-5-7-10;1-3(2)4(5)6/h5-9H,1,10-11H2,2-4H3;3-7,14H,8-9H2,1-2H3;1H2,2H3
InChIKeyRQHZAGZYJSWEOM-UHFFFAOYSA-N
MW589.13 g/mol
LogP6.46
Rot. Bonds11

About (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride

(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride (PubChem CID 160698630) has the molecular formula C32H41ClO8 and a molecular weight of 589.13 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride
PubChem CID160698630
Molecular FormulaC32H41ClO8
Molecular Weight589.13 g/mol
Exact Mass588.25
IUPAC Name(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OC(C)(C)CCOC(=O)c1ccccc1.CC(C)(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O4.C12H16O3.C4H5ClO/c1-12(2)14(17)20-16(3,4)10-11-19-15(18)13-8-6-5-7-9-13;1-12(2,14)8-9-15-11(13)10-6-4-3-5-7-10;1-3(2)4(5)6/h5-9H,1,10-11H2,2-4H3;3-7,14H,8-9H2,1-2H3;1H2,2H3
InChIKeyRQHZAGZYJSWEOM-UHFFFAOYSA-N
XLogP6.46
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.13
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate
CID 89262538
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate
CID 59482787
[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 138631455
(3,5-dihydroxy-3-methylpentyl) benzoate
CID 67520822
(5-bromo-3-hydroxy-3-methylpentyl) benzoate
CID 67520597
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
4,4-dimethylpentyl benzoate
CID 138733970
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride?
The IUPAC name of (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride (CID 160698630) is (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride?
The canonical SMILES for (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride is C=C(C)C(=O)Cl.C=C(C)C(=O)OC(C)(C)CCOC(=O)c1ccccc1.CC(C)(O)CCOC(=O)c1ccccc1.
What is the InChIKey of (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride?
The InChIKey is RQHZAGZYJSWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C12H16O3.C4H5ClO/c1-12(2)14(17)20-16(3,4)10-11-19-15(18)13-8-6-5-7-9-13;1-12(2,14)8-9-15-11(13)10-6-4-3-5-7-10;1-3(2)4(5)6/h5-9H,1,10-11H2,2-4H3;3-7,14H,8-9H2,1-2H3;1H2,2H3.
What are the key properties of (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride?
(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride has a molecular weight of 589.13 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 160698630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).