8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid

C13H20O7 — CID 173034674

IUPAC8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid
SMILESCOC(=O)C(CCCCO)=C(C(=O)OC)C(C)C(=O)O
InChIInChI=1S/C13H20O7/c1-8(11(15)16)10(13(18)20-3)9(12(17)19-2)6-4-5-7-14/h8,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyKJSIRUCEMZVJJR-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.51
Rot. Bonds8

About 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid

8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid (PubChem CID 173034674) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid.

Molecular Properties

Compound Name8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid
PubChem CID173034674
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid
SMILESCOC(=O)C(CCCCO)=C(C(=O)OC)C(C)C(=O)O
InChIInChI=1S/C13H20O7/c1-8(11(15)16)10(13(18)20-3)9(12(17)19-2)6-4-5-7-14/h8,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyKJSIRUCEMZVJJR-UHFFFAOYSA-N
XLogP0.51
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799
methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate
CID 23261226
dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123205619
methyl 14-hydroxytetradecanoate
CID 13245690
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
bis(2-methylpropanoic acid);propane-1,3-diol
CID 174945729
5-hydroxy-N-(1-methoxypropan-2-yl)pentanamide
CID 79199618
methyl 6-hydroxy-2-methylidenehexanoate;prop-2-en-1-ol
CID 174878856
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
methyl 3,16-dihydroxyhexadec-2-enoate
CID 146242421

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid?
The IUPAC name of 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid (CID 173034674) is 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid.
What is the SMILES notation for 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid?
The canonical SMILES for 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid is COC(=O)C(CCCCO)=C(C(=O)OC)C(C)C(=O)O.
What is the InChIKey of 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid?
The InChIKey is KJSIRUCEMZVJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-8(11(15)16)10(13(18)20-3)9(12(17)19-2)6-4-5-7-14/h8,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid?
8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid is sourced from PubChem (CID 173034674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).