2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate

C27H28O7 — CID 130395135

IUPAC2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
SMILESC=C(C)C(=C)OCCOC(=O)c1ccc(-c2ccc(C(=O)OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H28O7/c1-18(2)20(5)31-14-15-33-26(29)23-10-6-21(7-11-23)22-8-12-24(13-9-22)27(30)34-17-16-32-25(28)19(3)4/h6-13H,1,3,5,14-17H2,2,4H3
InChIKeyIBEJPTBYQQATSQ-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.89
Rot. Bonds12

About 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate

2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate (PubChem CID 130395135) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
PubChem CID130395135
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
SMILESC=C(C)C(=C)OCCOC(=O)c1ccc(-c2ccc(C(=O)OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C27H28O7/c1-18(2)20(5)31-14-15-33-26(29)23-10-6-21(7-11-23)22-8-12-24(13-9-22)27(30)34-17-16-32-25(28)19(3)4/h6-13H,1,3,5,14-17H2,2,4H3
InChIKeyIBEJPTBYQQATSQ-UHFFFAOYSA-N
XLogP4.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate 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-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 15451984
2-(2-methylprop-2-enoyloxy)ethyl 4-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]benzoate
CID 139556293
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336
2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride
CID 141454761

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate?
The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate (CID 130395135) is 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate.
What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate?
The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate is C=C(C)C(=C)OCCOC(=O)c1ccc(-c2ccc(C(=O)OCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate?
The InChIKey is IBEJPTBYQQATSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O7/c1-18(2)20(5)31-14-15-33-26(29)23-10-6-21(7-11-23)22-8-12-24(13-9-22)27(30)34-17-16-32-25(28)19(3)4/h6-13H,1,3,5,14-17H2,2,4H3.
What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate?
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate has a molecular weight of 464.51 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate is sourced from PubChem (CID 130395135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).