(E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid

C20H32O8 — CID 134971661

IUPAC(E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid
SMILESCCCCCCCC(=O)CC/C=C/[C@H](C(=O)O)[C@@](O)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C20H32O8/c1-4-5-6-7-8-11-15(21)12-9-10-13-16(18(23)24)20(26,19(25)28-3)14-17(22)27-2/h10,13,16,26H,4-9,11-12,14H2,1-3H3,(H,23,24)/b13-10+/t16-,20+/m1/s1
InChIKeyDJYGRTKUKAIOAD-KGHCKTCOSA-N
MW400.47 g/mol
LogP2.42
Rot. Bonds15

About (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid

(E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid (PubChem CID 134971661) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid
PubChem CID134971661
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name(E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid
SMILESCCCCCCCC(=O)CC/C=C/[C@H](C(=O)O)[C@@](O)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C20H32O8/c1-4-5-6-7-8-11-15(21)12-9-10-13-16(18(23)24)20(26,19(25)28-3)14-17(22)27-2/h10,13,16,26H,4-9,11-12,14H2,1-3H3,(H,23,24)/b13-10+/t16-,20+/m1/s1
InChIKeyDJYGRTKUKAIOAD-KGHCKTCOSA-N
XLogP2.42
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid?
The IUPAC name of (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid (CID 134971661) is (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid.
What is the SMILES notation for (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid?
The canonical SMILES for (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid is CCCCCCCC(=O)CC/C=C/[C@H](C(=O)O)[C@@](O)(CC(=O)OC)C(=O)OC.
What is the InChIKey of (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid?
The InChIKey is DJYGRTKUKAIOAD-KGHCKTCOSA-N. The full InChI is InChI=1S/C20H32O8/c1-4-5-6-7-8-11-15(21)12-9-10-13-16(18(23)24)20(26,19(25)28-3)14-17(22)27-2/h10,13,16,26H,4-9,11-12,14H2,1-3H3,(H,23,24)/b13-10+/t16-,20+/m1/s1.
What are the key properties of (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid?
(E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid has a molecular weight of 400.47 g/mol, XLogP of 2.42, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2S)-2-hydroxy-1,4-dimethoxy-1,4-dioxobutan-2-yl]-7-oxotetradec-3-enoic acid is sourced from PubChem (CID 134971661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).