(E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid

C12H16O6 — CID 174497789

IUPAC(E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid
SMILESC=CC(=O)O/C(C(=O)O)=C(\CCCCC)C(=O)O
InChIInChI=1S/C12H16O6/c1-3-5-6-7-8(11(14)15)10(12(16)17)18-9(13)4-2/h4H,2-3,5-7H2,1H3,(H,14,15)(H,16,17)/b10-8+
InChIKeySJUCCOQVRDKNJB-CSKARUKUSA-N
MW256.25 g/mol
LogP1.72
Rot. Bonds8

About (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid

(E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid (PubChem CID 174497789) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid
PubChem CID174497789
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid
SMILESC=CC(=O)O/C(C(=O)O)=C(\CCCCC)C(=O)O
InChIInChI=1S/C12H16O6/c1-3-5-6-7-8(11(14)15)10(12(16)17)18-9(13)4-2/h4H,2-3,5-7H2,1H3,(H,14,15)(H,16,17)/b10-8+
InChIKeySJUCCOQVRDKNJB-CSKARUKUSA-N
XLogP1.72
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid?
The IUPAC name of (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid (CID 174497789) is (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid.
What is the SMILES notation for (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid?
The canonical SMILES for (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid is C=CC(=O)O/C(C(=O)O)=C(\CCCCC)C(=O)O.
What is the InChIKey of (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid?
The InChIKey is SJUCCOQVRDKNJB-CSKARUKUSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-5-6-7-8(11(14)15)10(12(16)17)18-9(13)4-2/h4H,2-3,5-7H2,1H3,(H,14,15)(H,16,17)/b10-8+.
What are the key properties of (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid?
(E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid has a molecular weight of 256.25 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid is sourced from PubChem (CID 174497789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).