2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate

C29H37ClN2O10 — CID 91206159

IUPAC2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
SMILESCC(=O)C#C[C@@H](C)OC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1.CC(C)(C)C(=O)Cl.O=C(O)/C=C/C1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C15H17NO5.C9H11NO4.C5H9ClO/c1-11(17)6-7-12(2)21-15(18)9-8-13-4-3-5-14(10-13)16(19)20;11-9(12)5-4-7-2-1-3-8(6-7)10(13)14;1-5(2,3)4(6)7/h4,8-9,12,14H,3,5,10H2,1-2H3;2,4-5,8H,1,3,6H2,(H,11,12);1-3H3/b9-8+;5-4+;/t12-,14?;;/m1../s1
InChIKeyYJSQCBQVDWYZGC-GYLHDKJDSA-N
MW609.07 g/mol
LogP5.00
Rot. Bonds7

About 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate

2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate (PubChem CID 91206159) has the molecular formula C29H37ClN2O10 and a molecular weight of 609.07 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
PubChem CID91206159
Molecular FormulaC29H37ClN2O10
Molecular Weight609.07 g/mol
Exact Mass608.21
IUPAC Name2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
SMILESCC(=O)C#C[C@@H](C)OC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1.CC(C)(C)C(=O)Cl.O=C(O)/C=C/C1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C15H17NO5.C9H11NO4.C5H9ClO/c1-11(17)6-7-12(2)21-15(18)9-8-13-4-3-5-14(10-13)16(19)20;11-9(12)5-4-7-2-1-3-8(6-7)10(13)14;1-5(2,3)4(6)7/h4,8-9,12,14H,3,5,10H2,1-2H3;2,4-5,8H,1,3,6H2,(H,11,12);1-3H3/b9-8+;5-4+;/t12-,14?;;/m1../s1
InChIKeyYJSQCBQVDWYZGC-GYLHDKJDSA-N
XLogP5.00
TPSA184.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.07
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate (CID 91206159) is 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate is CC(=O)C#C[C@@H](C)OC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1.CC(C)(C)C(=O)Cl.O=C(O)/C=C/C1=CCCC([N+](=O)[O-])C1.
What is the InChIKey of 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The InChIKey is YJSQCBQVDWYZGC-GYLHDKJDSA-N. The full InChI is InChI=1S/C15H17NO5.C9H11NO4.C5H9ClO/c1-11(17)6-7-12(2)21-15(18)9-8-13-4-3-5-14(10-13)16(19)20;11-9(12)5-4-7-2-1-3-8(6-7)10(13)14;1-5(2,3)4(6)7/h4,8-9,12,14H,3,5,10H2,1-2H3;2,4-5,8H,1,3,6H2,(H,11,12);1-3H3/b9-8+;5-4+;/t12-,14?;;/m1../s1.
What are the key properties of 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate has a molecular weight of 609.07 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 91206159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).