ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate

C20H32O4 — CID 102074043

IUPACditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate
SMILESC=C=CC1(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C20H32O4/c1-8-12-20(13-10-9-11-14-20)15(16(21)23-18(2,3)4)17(22)24-19(5,6)7/h12,15H,1,9-11,13-14H2,2-7H3
InChIKeySTUXCBPUFRPIDJ-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.58
Rot. Bonds4

About ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate

ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate (PubChem CID 102074043) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate
PubChem CID102074043
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Nameditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate
SMILESC=C=CC1(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C20H32O4/c1-8-12-20(13-10-9-11-14-20)15(16(21)23-18(2,3)4)17(22)24-19(5,6)7/h12,15H,1,9-11,13-14H2,2-7H3
InChIKeySTUXCBPUFRPIDJ-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate?
The IUPAC name of ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate (CID 102074043) is ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate is C=C=CC1(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate?
The InChIKey is STUXCBPUFRPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-8-12-20(13-10-9-11-14-20)15(16(21)23-18(2,3)4)17(22)24-19(5,6)7/h12,15H,1,9-11,13-14H2,2-7H3.
What are the key properties of ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate?
ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate has a molecular weight of 336.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(1-propa-1,2-dienylcyclohexyl)propanedioate is sourced from PubChem (CID 102074043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).