1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate

C17H22O4 — CID 162705358

IUPAC1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate
SMILESCCOC(=O)/C(C)=C\C(C)(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C17H22O4/c1-5-20-16(19)13(2)11-17(3,4)12-15(18)21-14-9-7-6-8-10-14/h6-11H,5,12H2,1-4H3/b13-11-
InChIKeyMGTLUZNKELQCQJ-QBFSEMIESA-N
MW290.36 g/mol
LogP3.52
Rot. Bonds6

About 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate

1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate (PubChem CID 162705358) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate
PubChem CID162705358
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate
SMILESCCOC(=O)/C(C)=C\C(C)(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C17H22O4/c1-5-20-16(19)13(2)11-17(3,4)12-15(18)21-14-9-7-6-8-10-14/h6-11H,5,12H2,1-4H3/b13-11-
InChIKeyMGTLUZNKELQCQJ-QBFSEMIESA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate?
The IUPAC name of 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate (CID 162705358) is 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate.
What is the SMILES notation for 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate?
The canonical SMILES for 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate is CCOC(=O)/C(C)=C\C(C)(C)CC(=O)Oc1ccccc1.
What is the InChIKey of 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate?
The InChIKey is MGTLUZNKELQCQJ-QBFSEMIESA-N. The full InChI is InChI=1S/C17H22O4/c1-5-20-16(19)13(2)11-17(3,4)12-15(18)21-14-9-7-6-8-10-14/h6-11H,5,12H2,1-4H3/b13-11-.
What are the key properties of 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate?
1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate has a molecular weight of 290.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate is sourced from PubChem (CID 162705358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).