1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate

C19H30O4 — CID 155255757

IUPAC1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O4/c1-12(16(21)23-17(2,3)4)10-15(20)22-14-11-13-8-9-19(14,7)18(13,5)6/h13-14H,1,8-11H2,2-7H3
InChIKeyKDXKCSOCYOUACK-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.03
Rot. Bonds4

About 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate

1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate (PubChem CID 155255757) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate
PubChem CID155255757
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O4/c1-12(16(21)23-17(2,3)4)10-15(20)22-14-11-13-8-9-19(14,7)18(13,5)6/h13-14H,1,8-11H2,2-7H3
InChIKeyKDXKCSOCYOUACK-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate with MolForge

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Related Compounds

3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate
CID 174476747
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate
CID 174391355

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate (CID 155255757) is 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate is C=C(CC(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate?
The InChIKey is KDXKCSOCYOUACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-12(16(21)23-17(2,3)4)10-15(20)22-14-11-13-8-9-19(14,7)18(13,5)6/h13-14H,1,8-11H2,2-7H3.
What are the key properties of 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate?
1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylidenebutanedioate is sourced from PubChem (CID 155255757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).