ditert-butyl 2,2-bis(prop-2-enyl)propanedioate

C17H28O4 — CID 87163020

IUPACditert-butyl 2,2-bis(prop-2-enyl)propanedioate
SMILESC=CCC(CC=C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O4/c1-9-11-17(12-10-2,13(18)20-15(3,4)5)14(19)21-16(6,7)8/h9-10H,1-2,11-12H2,3-8H3
InChIKeyMXAIMARDEQZXFA-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds6

About ditert-butyl 2,2-bis(prop-2-enyl)propanedioate

ditert-butyl 2,2-bis(prop-2-enyl)propanedioate (PubChem CID 87163020) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ditert-butyl 2,2-bis(prop-2-enyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2,2-bis(prop-2-enyl)propanedioate
PubChem CID87163020
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameditert-butyl 2,2-bis(prop-2-enyl)propanedioate
SMILESC=CCC(CC=C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O4/c1-9-11-17(12-10-2,13(18)20-15(3,4)5)14(19)21-16(6,7)8/h9-10H,1-2,11-12H2,3-8H3
InChIKeyMXAIMARDEQZXFA-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl diallylmalonate
CID 76664
Diethyl 2-allyl-2-methylmalonate
CID 4383937
1-[(Tert-butoxy)carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 21573420
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Dimethyl diallylmalonate
CID 3084608
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Isopropylidene diallylmalonate
CID 11096233
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
Diethyl bis(2,3-butadienyl)malonate
CID 11414389
Diethyl 2-hept-2-ynyl-2-prop-2-enylpropanedioate
CID 11695018
Triethyl but-3-ene-1,1,1-tricarboxylate
CID 12882150

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,2-bis(prop-2-enyl)propanedioate?
The IUPAC name of ditert-butyl 2,2-bis(prop-2-enyl)propanedioate (CID 87163020) is ditert-butyl 2,2-bis(prop-2-enyl)propanedioate.
What is the SMILES notation for ditert-butyl 2,2-bis(prop-2-enyl)propanedioate?
The canonical SMILES for ditert-butyl 2,2-bis(prop-2-enyl)propanedioate is C=CCC(CC=C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,2-bis(prop-2-enyl)propanedioate?
The InChIKey is MXAIMARDEQZXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-9-11-17(12-10-2,13(18)20-15(3,4)5)14(19)21-16(6,7)8/h9-10H,1-2,11-12H2,3-8H3.
What are the key properties of ditert-butyl 2,2-bis(prop-2-enyl)propanedioate?
ditert-butyl 2,2-bis(prop-2-enyl)propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,2-bis(prop-2-enyl)propanedioate is sourced from PubChem (CID 87163020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).