(E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid

C16H26O6 — CID 158934006

IUPAC(E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid
SMILESCOC(=O)C[C@@H](C)/C=C/C(CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H26O6/c1-11(10-14(18)21-5)6-7-12(15(19)20)8-9-13(17)22-16(2,3)4/h6-7,11-12H,8-10H2,1-5H3,(H,19,20)/b7-6+/t11-,12?/m0/s1
InChIKeyRSVORHPZQLWVBJ-AFZBGIBSSA-N
MW314.38 g/mol
LogP2.56
Rot. Bonds8

About (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid

(E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid (PubChem CID 158934006) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid.

Molecular Properties

Compound Name(E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid
PubChem CID158934006
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid
SMILESCOC(=O)C[C@@H](C)/C=C/C(CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H26O6/c1-11(10-14(18)21-5)6-7-12(15(19)20)8-9-13(17)22-16(2,3)4/h6-7,11-12H,8-10H2,1-5H3,(H,19,20)/b7-6+/t11-,12?/m0/s1
InChIKeyRSVORHPZQLWVBJ-AFZBGIBSSA-N
XLogP2.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate
CID 162415719
tert-butyl 4-methylpentanoate
CID 14724205
(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372

Frequently Asked Questions

What is the IUPAC name of (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid?
The IUPAC name of (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid (CID 158934006) is (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid.
What is the SMILES notation for (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid?
The canonical SMILES for (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid is COC(=O)C[C@@H](C)/C=C/C(CCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid?
The InChIKey is RSVORHPZQLWVBJ-AFZBGIBSSA-N. The full InChI is InChI=1S/C16H26O6/c1-11(10-14(18)21-5)6-7-12(15(19)20)8-9-13(17)22-16(2,3)4/h6-7,11-12H,8-10H2,1-5H3,(H,19,20)/b7-6+/t11-,12?/m0/s1.
What are the key properties of (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid?
(E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid is sourced from PubChem (CID 158934006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).