ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate

C14H22O7 — CID 143126931

IUPACethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate
SMILESCC.COC(=O)CCC(=O)OCC(O)C1C=C(O)C(=O)C1
InChIInChI=1S/C12H16O7.C2H6/c1-18-11(16)2-3-12(17)19-6-10(15)7-4-8(13)9(14)5-7;1-2/h4,7,10,13,15H,2-3,5-6H2,1H3;1-2H3
InChIKeyBHTVWEPLWYUFAP-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.90
Rot. Bonds6

About ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate

ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate (PubChem CID 143126931) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Nameethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate
PubChem CID143126931
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Nameethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate
SMILESCC.COC(=O)CCC(=O)OCC(O)C1C=C(O)C(=O)C1
InChIInChI=1S/C12H16O7.C2H6/c1-18-11(16)2-3-12(17)19-6-10(15)7-4-8(13)9(14)5-7;1-2/h4,7,10,13,15H,2-3,5-6H2,1H3;1-2H3
InChIKeyBHTVWEPLWYUFAP-UHFFFAOYSA-N
XLogP0.90
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate?
The IUPAC name of ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate (CID 143126931) is ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate.
What is the SMILES notation for ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate?
The canonical SMILES for ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate is CC.COC(=O)CCC(=O)OCC(O)C1C=C(O)C(=O)C1.
What is the InChIKey of ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate?
The InChIKey is BHTVWEPLWYUFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7.C2H6/c1-18-11(16)2-3-12(17)19-6-10(15)7-4-8(13)9(14)5-7;1-2/h4,7,10,13,15H,2-3,5-6H2,1H3;1-2H3.
What are the key properties of ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate?
ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate has a molecular weight of 302.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 143126931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).