(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate

C11H18O4 — CID 58183504

IUPAC(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)OCCCCOC1C
InChIInChI=1S/C11H18O4/c1-4-10(12)15-11(3)9(2)13-7-5-6-8-14-11/h4,9H,1,5-8H2,2-3H3
InChIKeyWZNBHLYQYYECPV-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds2

About (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate

(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate (PubChem CID 58183504) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
PubChem CID58183504
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)OCCCCOC1C
InChIInChI=1S/C11H18O4/c1-4-10(12)15-11(3)9(2)13-7-5-6-8-14-11/h4,9H,1,5-8H2,2-3H3
InChIKeyWZNBHLYQYYECPV-UHFFFAOYSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
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 (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate?
The IUPAC name of (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate (CID 58183504) is (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate.
What is the SMILES notation for (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate?
The canonical SMILES for (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate is C=CC(=O)OC1(C)OCCCCOC1C.
What is the InChIKey of (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate?
The InChIKey is WZNBHLYQYYECPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-10(12)15-11(3)9(2)13-7-5-6-8-14-11/h4,9H,1,5-8H2,2-3H3.
What are the key properties of (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate?
(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate is sourced from PubChem (CID 58183504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).