tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid

C16H24O6 — CID 88722485

IUPACtert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OC(C)C.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C9H12O4.C7H12O2/c1-6(2)13-9(12)7(3)4-5-8(10)11;1-5-6(8)9-7(2,3)4/h4-6H,3H2,1-2H3,(H,10,11);5H,1H2,2-4H3
InChIKeyPZRQHMNECCZDPV-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid

tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid (PubChem CID 88722485) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid
PubChem CID88722485
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OC(C)C.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C9H12O4.C7H12O2/c1-6(2)13-9(12)7(3)4-5-8(10)11;1-5-6(8)9-7(2,3)4/h4-6H,3H2,1-2H3,(H,10,11);5H,1H2,2-4H3
InChIKeyPZRQHMNECCZDPV-UHFFFAOYSA-N
XLogP2.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-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

Related Compounds

tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
CID 174833427
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid?
The IUPAC name of tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid (CID 88722485) is tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid.
What is the SMILES notation for tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid?
The canonical SMILES for tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid is C=C(C=CC(=O)O)C(=O)OC(C)C.C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid?
The InChIKey is PZRQHMNECCZDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C7H12O2/c1-6(2)13-9(12)7(3)4-5-8(10)11;1-5-6(8)9-7(2,3)4/h4-6H,3H2,1-2H3,(H,10,11);5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid?
tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid has a molecular weight of 312.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid is sourced from PubChem (CID 88722485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).