4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate

C15H22O4 — CID 162734065

IUPAC4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC1CC2(CCC2)C1
InChIInChI=1S/C15H22O4/c1-14(2,3)19-13(17)6-5-12(16)18-11-9-15(10-11)7-4-8-15/h5-6,11H,4,7-10H2,1-3H3/b6-5+
InChIKeyZTAHWLRRJCXLHP-AATRIKPKSA-N
MW266.34 g/mol
LogP2.76
Rot. Bonds3

About 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate

4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate (PubChem CID 162734065) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate
PubChem CID162734065
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC1CC2(CCC2)C1
InChIInChI=1S/C15H22O4/c1-14(2,3)19-13(17)6-5-12(16)18-11-9-15(10-11)7-4-8-15/h5-6,11H,4,7-10H2,1-3H3/b6-5+
InChIKeyZTAHWLRRJCXLHP-AATRIKPKSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.76
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

tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
CID 70914962
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl) but-2-enedioate
CID 154095957
tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227
4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate
CID 173346720
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
tert-butyl prop-2-enoate;cycloicosane
CID 174934602

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate (CID 162734065) is 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OC1CC2(CCC2)C1.
What is the InChIKey of 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate?
The InChIKey is ZTAHWLRRJCXLHP-AATRIKPKSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2,3)19-13(17)6-5-12(16)18-11-9-15(10-11)7-4-8-15/h5-6,11H,4,7-10H2,1-3H3/b6-5+.
What are the key properties of 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate?
4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate has a molecular weight of 266.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-spiro[3.3]heptan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 162734065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).