2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid

C15H22O6 — CID 88763813

IUPAC2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid
SMILESC=C(CC=C(CCCC)C(=O)O)C(=O)OC.C=CC(=O)O
InChIInChI=1S/C12H18O4.C3H4O2/c1-4-5-6-10(11(13)14)8-7-9(2)12(15)16-3;1-2-3(4)5/h8H,2,4-7H2,1,3H3,(H,13,14);2H,1H2,(H,4,5)
InChIKeyGSJYSXNEMQCRNN-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.56
Rot. Bonds8

About 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid

2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid (PubChem CID 88763813) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid
PubChem CID88763813
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid
SMILESC=C(CC=C(CCCC)C(=O)O)C(=O)OC.C=CC(=O)O
InChIInChI=1S/C12H18O4.C3H4O2/c1-4-5-6-10(11(13)14)8-7-9(2)12(15)16-3;1-2-3(4)5/h8H,2,4-7H2,1,3H3,(H,13,14);2H,1H2,(H,4,5)
InChIKeyGSJYSXNEMQCRNN-UHFFFAOYSA-N
XLogP2.56
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid?
The IUPAC name of 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid (CID 88763813) is 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid.
What is the SMILES notation for 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid?
The canonical SMILES for 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid is C=C(CC=C(CCCC)C(=O)O)C(=O)OC.C=CC(=O)O.
What is the InChIKey of 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid?
The InChIKey is GSJYSXNEMQCRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C3H4O2/c1-4-5-6-10(11(13)14)8-7-9(2)12(15)16-3;1-2-3(4)5/h8H,2,4-7H2,1,3H3,(H,13,14);2H,1H2,(H,4,5).
What are the key properties of 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid?
2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methoxycarbonylhexa-2,5-dienoic acid;prop-2-enoic acid is sourced from PubChem (CID 88763813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).