[6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate

C17H22O4 — CID 67861601

IUPAC[6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C=CC=CC1(CCC)OC(=O)C(=C)C
InChIInChI=1S/C17H22O4/c1-6-10-17(21-16(19)13(4)5)11-8-7-9-14(17)20-15(18)12(2)3/h7-9,11,14H,2,4,6,10H2,1,3,5H3
InChIKeyNXMYOPCBHIGGMJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.26
Rot. Bonds6

About [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate

[6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 67861601) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
PubChem CID67861601
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C=CC=CC1(CCC)OC(=O)C(=C)C
InChIInChI=1S/C17H22O4/c1-6-10-17(21-16(19)13(4)5)11-8-7-9-14(17)20-15(18)12(2)3/h7-9,11,14H,2,4,6,10H2,1,3,5H3
InChIKeyNXMYOPCBHIGGMJ-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.26
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 [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate (CID 67861601) is [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C=CC=CC1(CCC)OC(=O)C(=C)C.
What is the InChIKey of [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is NXMYOPCBHIGGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-6-10-17(21-16(19)13(4)5)11-8-7-9-14(17)20-15(18)12(2)3/h7-9,11,14H,2,4,6,10H2,1,3,5H3.
What are the key properties of [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
[6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 67861601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).