1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate

C42H68Cl2O16 — CID 158627920

IUPAC1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
SMILESC#CCC(=O)OC.C#CCOC.C=C(C)C(=O)OC.C=C(C)OC.C=C(Cl)C(=O)OC.C=C(Cl)OC.C=CC(=O)OC.C=COC.COC(=O)CC1CC1.COCC1CO1
InChIInChI=1S/C6H10O2.C5H8O2.C5H6O2.C4H5ClO2.C4H8O2.C4H6O2.C4H8O.C4H6O.C3H5ClO.C3H6O/c1-8-6(7)4-5-2-3-5;1-4(2)5(6)7-3;1-3-4-5(6)7-2;1-3(5)4(6)7-2;1-5-2-4-3-6-4;1-3-4(5)6-2;1-4(2)5-3;1-3-4-5-2;1-3(4)5-2;1-3-4-2/h5H,2-4H2,1H3;1H2,2-3H3;1H,4H2,2H3;1H2,2H3;4H,2-3H2,1H3;3H,1H2,2H3;1H2,2-3H3;1H,4H2,2H3;1H2,2H3;3H,1H2,2H3
InChIKeyHYVBDGOIPILKHB-UHFFFAOYSA-N
MW899.90 g/mol
LogP6.72
Rot. Bonds12

About 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate

1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate (PubChem CID 158627920) has the molecular formula C42H68Cl2O16 and a molecular weight of 899.90 g/mol. Its IUPAC name is 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Name1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
PubChem CID158627920
Molecular FormulaC42H68Cl2O16
Molecular Weight899.90 g/mol
Exact Mass898.39
IUPAC Name1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
SMILESC#CCC(=O)OC.C#CCOC.C=C(C)C(=O)OC.C=C(C)OC.C=C(Cl)C(=O)OC.C=C(Cl)OC.C=CC(=O)OC.C=COC.COC(=O)CC1CC1.COCC1CO1
InChIInChI=1S/C6H10O2.C5H8O2.C5H6O2.C4H5ClO2.C4H8O2.C4H6O2.C4H8O.C4H6O.C3H5ClO.C3H6O/c1-8-6(7)4-5-2-3-5;1-4(2)5(6)7-3;1-3-4-5(6)7-2;1-3(5)4(6)7-2;1-5-2-4-3-6-4;1-3-4(5)6-2;1-4(2)5-3;1-3-4-5-2;1-3(4)5-2;1-3-4-2/h5H,2-4H2,1H3;1H2,2-3H3;1H,4H2,2H3;1H2,2H3;4H,2-3H2,1H3;3H,1H2,2H3;1H2,2-3H3;1H,4H2,2H3;1H2,2H3;3H,1H2,2H3
InChIKeyHYVBDGOIPILKHB-UHFFFAOYSA-N
XLogP6.72
TPSA190.18 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.90
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The IUPAC name of 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate (CID 158627920) is 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate is C#CCC(=O)OC.C#CCOC.C=C(C)C(=O)OC.C=C(C)OC.C=C(Cl)C(=O)OC.C=C(Cl)OC.C=CC(=O)OC.C=COC.COC(=O)CC1CC1.COCC1CO1.
What is the InChIKey of 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The InChIKey is HYVBDGOIPILKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C5H8O2.C5H6O2.C4H5ClO2.C4H8O2.C4H6O2.C4H8O.C4H6O.C3H5ClO.C3H6O/c1-8-6(7)4-5-2-3-5;1-4(2)5(6)7-3;1-3-4-5(6)7-2;1-3(5)4(6)7-2;1-5-2-4-3-6-4;1-3-4(5)6-2;1-4(2)5-3;1-3-4-5-2;1-3(4)5-2;1-3-4-2/h5H,2-4H2,1H3;1H2,2-3H3;1H,4H2,2H3;1H2,2H3;4H,2-3H2,1H3;3H,1H2,2H3;1H2,2-3H3;1H,4H2,2H3;1H2,2H3;3H,1H2,2H3.
What are the key properties of 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate?
1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate has a molecular weight of 899.90 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-methoxyethene;methoxyethene;2-(methoxymethyl)oxirane;2-methoxyprop-1-ene;3-methoxyprop-1-yne;methyl but-3-ynoate;methyl 2-chloroprop-2-enoate;methyl 2-cyclopropylacetate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 158627920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).