ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate

C29H36O5 — CID 170387796

IUPACethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1(c2cc(C)c(OCCCC(C)(C)C(=O)OC)cc2C)C(C)=C1c1ccccc1
InChIInChI=1S/C29H36O5/c1-8-33-27(31)29(21(4)25(29)22-13-10-9-11-14-22)23-17-20(3)24(18-19(23)2)34-16-12-15-28(5,6)26(30)32-7/h9-11,13-14,17-18H,8,12,15-16H2,1-7H3
InChIKeyDXOPOSOSSHERGP-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.95
Rot. Bonds10

About ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate

ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate (PubChem CID 170387796) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate
PubChem CID170387796
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Nameethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1(c2cc(C)c(OCCCC(C)(C)C(=O)OC)cc2C)C(C)=C1c1ccccc1
InChIInChI=1S/C29H36O5/c1-8-33-27(31)29(21(4)25(29)22-13-10-9-11-14-22)23-17-20(3)24(18-19(23)2)34-16-12-15-28(5,6)26(30)32-7/h9-11,13-14,17-18H,8,12,15-16H2,1-7H3
InChIKeyDXOPOSOSSHERGP-UHFFFAOYSA-N
XLogP5.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate (CID 170387796) is ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate is CCOC(=O)C1(c2cc(C)c(OCCCC(C)(C)C(=O)OC)cc2C)C(C)=C1c1ccccc1.
What is the InChIKey of ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate?
The InChIKey is DXOPOSOSSHERGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5/c1-8-33-27(31)29(21(4)25(29)22-13-10-9-11-14-22)23-17-20(3)24(18-19(23)2)34-16-12-15-28(5,6)26(30)32-7/h9-11,13-14,17-18H,8,12,15-16H2,1-7H3.
What are the key properties of ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate?
ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(5-methoxy-4,4-dimethyl-5-oxopentoxy)-2,5-dimethylphenyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 170387796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).