butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate

C17H24O5 — CID 175308377

IUPACbutyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate
SMILESC=CCOC(=O)COC1(C)C=CC(C(=O)OCCCC)=CC1
InChIInChI=1S/C17H24O5/c1-4-6-12-21-16(19)14-7-9-17(3,10-8-14)22-13-15(18)20-11-5-2/h5,7-9H,2,4,6,10-13H2,1,3H3
InChIKeyDRCANOOPCZDDQK-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.72
Rot. Bonds9

About butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate

butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 175308377) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate
PubChem CID175308377
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namebutyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate
SMILESC=CCOC(=O)COC1(C)C=CC(C(=O)OCCCC)=CC1
InChIInChI=1S/C17H24O5/c1-4-6-12-21-16(19)14-7-9-17(3,10-8-14)22-13-15(18)20-11-5-2/h5,7-9H,2,4,6,10-13H2,1,3H3
InChIKeyDRCANOOPCZDDQK-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate (CID 175308377) is butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate is C=CCOC(=O)COC1(C)C=CC(C(=O)OCCCC)=CC1.
What is the InChIKey of butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is DRCANOOPCZDDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-6-12-21-16(19)14-7-9-17(3,10-8-14)22-13-15(18)20-11-5-2/h5,7-9H,2,4,6,10-13H2,1,3H3.
What are the key properties of butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate?
butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-4-(2-oxo-2-prop-2-enoxyethoxy)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 175308377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).