(E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid

C14H22O8 — CID 159886272

IUPAC(E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCOCCCOC(=O)C(CCCOC)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H22O8/c1-19-8-3-5-11(14(18)21-10-4-9-20-2)22-13(17)7-6-12(15)16/h6-7,11H,3-5,8-10H2,1-2H3,(H,15,16)/b7-6+
InChIKeyNUEHBVAPINJNDT-VOTSOKGWSA-N
MW318.32 g/mol
LogP0.55
Rot. Bonds12

About (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 159886272) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID159886272
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCOCCCOC(=O)C(CCCOC)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H22O8/c1-19-8-3-5-11(14(18)21-10-4-9-20-2)22-13(17)7-6-12(15)16/h6-7,11H,3-5,8-10H2,1-2H3,(H,15,16)/b7-6+
InChIKeyNUEHBVAPINJNDT-VOTSOKGWSA-N
XLogP0.55
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid with MolForge

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Related Compounds

bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate
CID 91732294
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
3-methoxypropyl 3-amino-2-methoxypropanoate
CID 106109463
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101011423
bis(4-ethylhexyl) (E)-but-2-enedioate
CID 141414429
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid (CID 159886272) is (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid is COCCCOC(=O)C(CCCOC)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is NUEHBVAPINJNDT-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H22O8/c1-19-8-3-5-11(14(18)21-10-4-9-20-2)22-13(17)7-6-12(15)16/h6-7,11H,3-5,8-10H2,1-2H3,(H,15,16)/b7-6+.
What are the key properties of (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 318.32 g/mol, XLogP of 0.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-methoxy-1-(3-methoxypropoxy)-1-oxopentan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 159886272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).