5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate

C18H24O4 — CID 23215703

IUPAC5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
SMILESC=C(CC(C(=O)OCC)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O4/c1-6-21-17(20)15(14-10-8-7-9-11-14)12-13(2)16(19)22-18(3,4)5/h7-11,15H,2,6,12H2,1,3-5H3
InChIKeyMBJCBKBTRDSGPZ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.62
Rot. Bonds6

About 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate

5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate (PubChem CID 23215703) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
PubChem CID23215703
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
SMILESC=C(CC(C(=O)OCC)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O4/c1-6-21-17(20)15(14-10-8-7-9-11-14)12-13(2)16(19)22-18(3,4)5/h7-11,15H,2,6,12H2,1,3-5H3
InChIKeyMBJCBKBTRDSGPZ-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
ethyl 2-methylidene-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-4-phenylbutanoate
CID 70071439
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate (CID 23215703) is 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate is C=C(CC(C(=O)OCC)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate?
The InChIKey is MBJCBKBTRDSGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-6-21-17(20)15(14-10-8-7-9-11-14)12-13(2)16(19)22-18(3,4)5/h7-11,15H,2,6,12H2,1,3-5H3.
What are the key properties of 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate?
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate has a molecular weight of 304.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate is sourced from PubChem (CID 23215703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).