ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate

C18H26O6 — CID 102241995

IUPACethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(O)CC2=C(C)OC(C)(C)OC2=O)CCCC1
InChIInChI=1S/C18H26O6/c1-5-22-16(20)13-9-7-6-8-12(13)15(19)10-14-11(2)23-18(3,4)24-17(14)21/h15,19H,5-10H2,1-4H3
InChIKeyZDVZTFIHZDLLJD-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate

ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate (PubChem CID 102241995) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate
PubChem CID102241995
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Nameethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(O)CC2=C(C)OC(C)(C)OC2=O)CCCC1
InChIInChI=1S/C18H26O6/c1-5-22-16(20)13-9-7-6-8-12(13)15(19)10-14-11(2)23-18(3,4)24-17(14)21/h15,19H,5-10H2,1-4H3
InChIKeyZDVZTFIHZDLLJD-UHFFFAOYSA-N
XLogP2.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate with MolForge

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Related Compounds

Ethyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54678506
Trimethyl 5-hydroxytetradec-2-ene-1,2,3-tricarboxylate
CID 86660114
trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate
CID 87217106
trimethyl (5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate
CID 123319956
methyl rac-(Z,R)-3,4-bis(methoxycarbonyl)-6-hydroxy-3-pentadecenoate
CID 131740260
5-[2-(Cyclopenten-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10518042
5-[2-(Cyclopenten-1-yl)-2-hydroxyethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10586909
8-Hydroxy-2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 10608011
5-(2-Hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10632993
5-[2-(Cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10828765
3-[2-(Cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10979209
3-[2-(2-Ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 11067108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate (CID 102241995) is ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(C(O)CC2=C(C)OC(C)(C)OC2=O)CCCC1.
What is the InChIKey of ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate?
The InChIKey is ZDVZTFIHZDLLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-22-16(20)13-9-7-6-8-12(13)15(19)10-14-11(2)23-18(3,4)24-17(14)21/h15,19H,5-10H2,1-4H3.
What are the key properties of ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate?
ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-2-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)ethyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 102241995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).