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

C15H22O6 — CID 87452977

IUPACbutyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC.C=CC(=O)OCCCC
InChIInChI=1S/C8H10O4.C7H12O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-5-6-9-7(8)4-2/h3,5H,1,4H2,2H3,(H,9,10);4H,2-3,5-6H2,1H3
InChIKeyWZUGYXGHABDFQT-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.26
Rot. Bonds8

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

butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid (PubChem CID 87452977) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid
PubChem CID87452977
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namebutyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC.C=CC(=O)OCCCC
InChIInChI=1S/C8H10O4.C7H12O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-5-6-9-7(8)4-2/h3,5H,1,4H2,2H3,(H,9,10);4H,2-3,5-6H2,1H3
InChIKeyWZUGYXGHABDFQT-UHFFFAOYSA-N
XLogP2.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid (CID 87452977) is butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid is C=C(CC=CC(=O)O)C(=O)OC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid?
The InChIKey is WZUGYXGHABDFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C7H12O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-3-5-6-9-7(8)4-2/h3,5H,1,4H2,2H3,(H,9,10);4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid?
butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 87452977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).