4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid

C38H60O12 — CID 173249539

IUPAC4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OCC(C)C.C=C(C=CC(=O)O)C(=O)OCCCC.C=CC(=O)OCC(CC)CCCC.C=CC(=O)OCCCC
InChIInChI=1S/C11H20O2.2C10H14O4.C7H12O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-5-6-9-7(8)4-2/h6,10H,3-5,7-9H2,1-2H3;4-5,7H,3,6H2,1-2H3,(H,11,12);5-6H,2-4,7H2,1H3,(H,11,12);4H,2-3,5-6H2,1H3
InChIKeyALRGZZKOFQMCFL-UHFFFAOYSA-N
MW708.89 g/mol
LogP7.36
Rot. Bonds22

About 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid

4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid (PubChem CID 173249539) has the molecular formula C38H60O12 and a molecular weight of 708.89 g/mol. Its IUPAC name is 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
PubChem CID173249539
Molecular FormulaC38H60O12
Molecular Weight708.89 g/mol
Exact Mass708.41
IUPAC Name4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OCC(C)C.C=C(C=CC(=O)O)C(=O)OCCCC.C=CC(=O)OCC(CC)CCCC.C=CC(=O)OCCCC
InChIInChI=1S/C11H20O2.2C10H14O4.C7H12O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-5-6-9-7(8)4-2/h6,10H,3-5,7-9H2,1-2H3;4-5,7H,3,6H2,1-2H3,(H,11,12);5-6H,2-4,7H2,1H3,(H,11,12);4H,2-3,5-6H2,1H3
InChIKeyALRGZZKOFQMCFL-UHFFFAOYSA-N
XLogP7.36
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-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

2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
CID 87319576
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
CID 88771560
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;2-ethylhexyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 159327689
butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate
CID 174806895
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)
CID 167596722

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid?
The IUPAC name of 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid (CID 173249539) is 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid.
What is the SMILES notation for 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid?
The canonical SMILES for 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid is C=C(C=CC(=O)O)C(=O)OCC(C)C.C=C(C=CC(=O)O)C(=O)OCCCC.C=CC(=O)OCC(CC)CCCC.C=CC(=O)OCCCC.
What is the InChIKey of 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid?
The InChIKey is ALRGZZKOFQMCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.2C10H14O4.C7H12O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-7(2)6-14-10(13)8(3)4-5-9(11)12;1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-5-6-9-7(8)4-2/h6,10H,3-5,7-9H2,1-2H3;4-5,7H,3,6H2,1-2H3,(H,11,12);5-6H,2-4,7H2,1H3,(H,11,12);4H,2-3,5-6H2,1H3.
What are the key properties of 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid?
4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid has a molecular weight of 708.89 g/mol, XLogP of 7.36, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid is sourced from PubChem (CID 173249539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).