5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one

C14H18O4 — CID 135084383

IUPAC5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one
SMILESC=CC(=O)[C@]1(C)OC(C)(C)O[C@@H]1CC#CC(C)=O
InChIInChI=1S/C14H18O4/c1-6-11(16)14(5)12(9-7-8-10(2)15)17-13(3,4)18-14/h6,12H,1,9H2,2-5H3/t12-,14+/m1/s1
InChIKeyVCEWPKUBOKXTMB-OCCSQVGLSA-N
MW250.29 g/mol
LogP1.63
Rot. Bonds3

About 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one

5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one (PubChem CID 135084383) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one.

Molecular Properties

Compound Name5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one
PubChem CID135084383
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one
SMILESC=CC(=O)[C@]1(C)OC(C)(C)O[C@@H]1CC#CC(C)=O
InChIInChI=1S/C14H18O4/c1-6-11(16)14(5)12(9-7-8-10(2)15)17-13(3,4)18-14/h6,12H,1,9H2,2-5H3/t12-,14+/m1/s1
InChIKeyVCEWPKUBOKXTMB-OCCSQVGLSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one?
The IUPAC name of 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one (CID 135084383) is 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one.
What is the SMILES notation for 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one?
The canonical SMILES for 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one is C=CC(=O)[C@]1(C)OC(C)(C)O[C@@H]1CC#CC(C)=O.
What is the InChIKey of 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one?
The InChIKey is VCEWPKUBOKXTMB-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H18O4/c1-6-11(16)14(5)12(9-7-8-10(2)15)17-13(3,4)18-14/h6,12H,1,9H2,2-5H3/t12-,14+/m1/s1.
What are the key properties of 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one?
5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one has a molecular weight of 250.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5R)-2,2,5-trimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]pent-3-yn-2-one is sourced from PubChem (CID 135084383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).