2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate

C42H53ClO8 — CID 159881937

IUPAC2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)Oc1ccccc1C(=O)OC1CC2CCC1(C)C2(C)C.CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1O)C2
InChIInChI=1S/C21H26O4.C17H22O3.C4H5ClO/c1-13(2)18(22)24-16-9-7-6-8-15(16)19(23)25-17-12-14-10-11-21(17,5)20(14,3)4;1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18;1-3(2)4(5)6/h6-9,14,17H,1,10-12H2,2-5H3;4-7,11,14,18H,8-10H2,1-3H3;1H2,2H3
InChIKeyNTQBUGSDLMOTEO-UHFFFAOYSA-N
MW721.33 g/mol
LogP9.63
Rot. Bonds7

About 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate

2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 159881937) has the molecular formula C42H53ClO8 and a molecular weight of 721.33 g/mol. Its IUPAC name is 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate
PubChem CID159881937
Molecular FormulaC42H53ClO8
Molecular Weight721.33 g/mol
Exact Mass720.34
IUPAC Name2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)Oc1ccccc1C(=O)OC1CC2CCC1(C)C2(C)C.CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1O)C2
InChIInChI=1S/C21H26O4.C17H22O3.C4H5ClO/c1-13(2)18(22)24-16-9-7-6-8-15(16)19(23)25-17-12-14-10-11-21(17,5)20(14,3)4;1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18;1-3(2)4(5)6/h6-9,14,17H,1,10-12H2,2-5H3;4-7,11,14,18H,8-10H2,1-3H3;1H2,2H3
InChIKeyNTQBUGSDLMOTEO-UHFFFAOYSA-N
XLogP9.63
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.33
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate with MolForge

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Related Compounds

2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
CID 115547745
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate
CID 78994795
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
CID 112725164
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate
CID 90384429
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate (CID 159881937) is 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Cl.C=C(C)C(=O)Oc1ccccc1C(=O)OC1CC2CCC1(C)C2(C)C.CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1O)C2.
What is the InChIKey of 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is NTQBUGSDLMOTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4.C17H22O3.C4H5ClO/c1-13(2)18(22)24-16-9-7-6-8-15(16)19(23)25-17-12-14-10-11-21(17,5)20(14,3)4;1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18;1-3(2)4(5)6/h6-9,14,17H,1,10-12H2,2-5H3;4-7,11,14,18H,8-10H2,1-3H3;1H2,2H3.
What are the key properties of 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate?
2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 721.33 g/mol, XLogP of 9.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 159881937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).