methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate

C15H20O5 — CID 167215946

IUPACmethyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate
SMILESC=CC(=O)OCCCCOC1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C15H20O5/c1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h3,6-8,13H,1,4-5,9-11H2,2H3
InChIKeyURRDKWHPNZOVGU-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.94
Rot. Bonds8

About methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate

methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 167215946) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate
PubChem CID167215946
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate
SMILESC=CC(=O)OCCCCOC1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C15H20O5/c1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h3,6-8,13H,1,4-5,9-11H2,2H3
InChIKeyURRDKWHPNZOVGU-UHFFFAOYSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
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'}

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Related Compounds

[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 167268752
methyl 4-hex-5-enylcyclohexa-1,5-diene-1-carboxylate
CID 23260133
6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate
CID 142377297
4-methoxybutyl prop-2-enoate
CID 22321356
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 20812373
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate (CID 167215946) is methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate is C=CC(=O)OCCCCOC1C=CC(C(=O)OC)=CC1.
What is the InChIKey of methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is URRDKWHPNZOVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h3,6-8,13H,1,4-5,9-11H2,2H3.
What are the key properties of methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate?
methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 167215946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).