4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate

C19H28O4 — CID 54005363

IUPAC4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate
SMILESCC(C)OC(=O)C=CC(=O)OC12CC3CC(CC(C3)C1(C)C)C2
InChIInChI=1S/C19H28O4/c1-12(2)22-16(20)5-6-17(21)23-19-10-13-7-14(11-19)9-15(8-13)18(19,3)4/h5-6,12-15H,7-11H2,1-4H3
InChIKeyKOMHXEJNAHRZHM-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.64
Rot. Bonds4

About 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate

4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate (PubChem CID 54005363) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate
PubChem CID54005363
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate
SMILESCC(C)OC(=O)C=CC(=O)OC12CC3CC(CC(C3)C1(C)C)C2
InChIInChI=1S/C19H28O4/c1-12(2)22-16(20)5-6-17(21)23-19-10-13-7-14(11-19)9-15(8-13)18(19,3)4/h5-6,12-15H,7-11H2,1-4H3
InChIKeyKOMHXEJNAHRZHM-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate?
The IUPAC name of 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate (CID 54005363) is 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate.
What is the SMILES notation for 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate?
The canonical SMILES for 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate is CC(C)OC(=O)C=CC(=O)OC12CC3CC(CC(C3)C1(C)C)C2.
What is the InChIKey of 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate?
The InChIKey is KOMHXEJNAHRZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-12(2)22-16(20)5-6-17(21)23-19-10-13-7-14(11-19)9-15(8-13)18(19,3)4/h5-6,12-15H,7-11H2,1-4H3.
What are the key properties of 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate?
4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate has a molecular weight of 320.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dimethyl-1-adamantyl) 1-O-propan-2-yl but-2-enedioate is sourced from PubChem (CID 54005363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).