3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid

C13H18O4 — CID 54536052

IUPAC3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid
SMILESC=CCOC(=O)C(CC=C)(CC=C)CC(=O)O
InChIInChI=1S/C13H18O4/c1-4-7-13(8-5-2,10-11(14)15)12(16)17-9-6-3/h4-6H,1-3,7-10H2,(H,14,15)
InChIKeyYZVUBQYRNZQQAW-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.33
Rot. Bonds9

About 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid

3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid (PubChem CID 54536052) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid.

Molecular Properties

Compound Name3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid
PubChem CID54536052
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid
SMILESC=CCOC(=O)C(CC=C)(CC=C)CC(=O)O
InChIInChI=1S/C13H18O4/c1-4-7-13(8-5-2,10-11(14)15)12(16)17-9-6-3/h4-6H,1-3,7-10H2,(H,14,15)
InChIKeyYZVUBQYRNZQQAW-UHFFFAOYSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid?
The IUPAC name of 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid (CID 54536052) is 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid.
What is the SMILES notation for 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid?
The canonical SMILES for 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid is C=CCOC(=O)C(CC=C)(CC=C)CC(=O)O.
What is the InChIKey of 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid?
The InChIKey is YZVUBQYRNZQQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-7-13(8-5-2,10-11(14)15)12(16)17-9-6-3/h4-6H,1-3,7-10H2,(H,14,15).
What are the key properties of 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid?
3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxycarbonyl-3-prop-2-enylhex-5-enoic acid is sourced from PubChem (CID 54536052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).