6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid

C13H18Cl2O4 — CID 57079578

IUPAC6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid
SMILESCC(=CCC(CCl)OC(=O)C(C)=CCCCl)C(=O)O
InChIInChI=1S/C13H18Cl2O4/c1-9(12(16)17)5-6-11(8-15)19-13(18)10(2)4-3-7-14/h4-5,11H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyXWAJRAURKDVCQH-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.13
Rot. Bonds8

About 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid

6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid (PubChem CID 57079578) has the molecular formula C13H18Cl2O4 and a molecular weight of 309.19 g/mol. Its IUPAC name is 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid
PubChem CID57079578
Molecular FormulaC13H18Cl2O4
Molecular Weight309.19 g/mol
Exact Mass308.06
IUPAC Name6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid
SMILESCC(=CCC(CCl)OC(=O)C(C)=CCCCl)C(=O)O
InChIInChI=1S/C13H18Cl2O4/c1-9(12(16)17)5-6-11(8-15)19-13(18)10(2)4-3-7-14/h4-5,11H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyXWAJRAURKDVCQH-UHFFFAOYSA-N
XLogP3.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5-hydroxy-2-methylhex-2-enoic acid
CID 57221529
ethyl (E,4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
CID 89758184
2-Methyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 57263017
Oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate
CID 57318194
(E)-6-chloro-5-hydroxy-2-methylhex-2-enoic acid
CID 87108396
(E)-5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 87217025
ethyl (E,5R)-6-chloro-5-hydroxyhex-2-enoate
CID 89771362
5-(2-Chloroacetyl)oxy-2-methylhex-2-enoic acid
CID 90694238
5-(3-Chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 90742371
2-Chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
CID 91117637
3-Hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
CID 91373146
ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
CID 123344027

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid?
The IUPAC name of 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid (CID 57079578) is 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid?
The canonical SMILES for 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid is CC(=CCC(CCl)OC(=O)C(C)=CCCCl)C(=O)O.
What is the InChIKey of 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid?
The InChIKey is XWAJRAURKDVCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O4/c1-9(12(16)17)5-6-11(8-15)19-13(18)10(2)4-3-7-14/h4-5,11H,3,6-8H2,1-2H3,(H,16,17).
What are the key properties of 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid?
6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid has a molecular weight of 309.19 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 57079578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).