(3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate

C15H24O4 — CID 141055719

IUPAC(3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OC(CC(CC)CCCC)OC(=O)C=C
InChIInChI=1S/C15H24O4/c1-5-9-10-12(6-2)11-15(18-13(16)7-3)19-14(17)8-4/h7-8,12,15H,3-6,9-11H2,1-2H3
InChIKeyBRABPEKSEAUTNO-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.38
Rot. Bonds10

About (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate

(3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate (PubChem CID 141055719) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate.

Molecular Properties

Compound Name(3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
PubChem CID141055719
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OC(CC(CC)CCCC)OC(=O)C=C
InChIInChI=1S/C15H24O4/c1-5-9-10-12(6-2)11-15(18-13(16)7-3)19-14(17)8-4/h7-8,12,15H,3-6,9-11H2,1-2H3
InChIKeyBRABPEKSEAUTNO-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The IUPAC name of (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate (CID 141055719) is (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate.
What is the SMILES notation for (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The canonical SMILES for (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate is C=CC(=O)OC(CC(CC)CCCC)OC(=O)C=C.
What is the InChIKey of (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
The InChIKey is BRABPEKSEAUTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-9-10-12(6-2)11-15(18-13(16)7-3)19-14(17)8-4/h7-8,12,15H,3-6,9-11H2,1-2H3.
What are the key properties of (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate?
(3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate has a molecular weight of 268.35 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate is sourced from PubChem (CID 141055719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).