3,3-bis(ethoxycarbonyl)hex-5-enoic acid

C12H18O6 — CID 10491415

IUPAC3,3-bis(ethoxycarbonyl)hex-5-enoic acid
SMILESC=CCC(CC(=O)O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h4H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyJXXSOMRTVNEXSE-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.15
Rot. Bonds8

About 3,3-bis(ethoxycarbonyl)hex-5-enoic acid

3,3-bis(ethoxycarbonyl)hex-5-enoic acid (PubChem CID 10491415) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3,3-bis(ethoxycarbonyl)hex-5-enoic acid.

Molecular Properties

Compound Name3,3-bis(ethoxycarbonyl)hex-5-enoic acid
PubChem CID10491415
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name3,3-bis(ethoxycarbonyl)hex-5-enoic acid
SMILESC=CCC(CC(=O)O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h4H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyJXXSOMRTVNEXSE-UHFFFAOYSA-N
XLogP1.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(ethoxycarbonyl)hex-5-enoic acid?
The IUPAC name of 3,3-bis(ethoxycarbonyl)hex-5-enoic acid (CID 10491415) is 3,3-bis(ethoxycarbonyl)hex-5-enoic acid.
What is the SMILES notation for 3,3-bis(ethoxycarbonyl)hex-5-enoic acid?
The canonical SMILES for 3,3-bis(ethoxycarbonyl)hex-5-enoic acid is C=CCC(CC(=O)O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 3,3-bis(ethoxycarbonyl)hex-5-enoic acid?
The InChIKey is JXXSOMRTVNEXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-7-12(8-9(13)14,10(15)17-5-2)11(16)18-6-3/h4H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of 3,3-bis(ethoxycarbonyl)hex-5-enoic acid?
3,3-bis(ethoxycarbonyl)hex-5-enoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(ethoxycarbonyl)hex-5-enoic acid is sourced from PubChem (CID 10491415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).