ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate

C19H26O4 — CID 11370572

IUPACethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)C)oc(=O)c(C)c1C1=CCCCC1
InChIInChI=1S/C19H26O4/c1-6-22-18(21)15-14(13-10-8-7-9-11-13)12(2)17(20)23-16(15)19(3,4)5/h10H,6-9,11H2,1-5H3
InChIKeyCSENMUIVLGHAPL-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.38
Rot. Bonds3

About ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate

ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate (PubChem CID 11370572) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate
PubChem CID11370572
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)C)oc(=O)c(C)c1C1=CCCCC1
InChIInChI=1S/C19H26O4/c1-6-22-18(21)15-14(13-10-8-7-9-11-13)12(2)17(20)23-16(15)19(3,4)5/h10H,6-9,11H2,1-5H3
InChIKeyCSENMUIVLGHAPL-UHFFFAOYSA-N
XLogP4.38
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate (CID 11370572) is ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate is CCOC(=O)c1c(C(C)(C)C)oc(=O)c(C)c1C1=CCCCC1.
What is the InChIKey of ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate?
The InChIKey is CSENMUIVLGHAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-6-22-18(21)15-14(13-10-8-7-9-11-13)12(2)17(20)23-16(15)19(3,4)5/h10H,6-9,11H2,1-5H3.
What are the key properties of ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate?
ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 11370572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).