(2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid

C12H18O4 — CID 139585909

IUPAC(2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid
SMILESC=CCCC/C=C(/C(=O)O)[C@@H](C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-6-7-8-10(11(13)14)9(2)12(15)16-3/h4,8-9H,1,5-7H2,2-3H3,(H,13,14)/b10-8+/t9-/m1/s1
InChIKeyMUHHFBJAEXVAPF-NCXKZPMSSA-N
MW226.27 g/mol
LogP2.16
Rot. Bonds7

About (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid

(2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid (PubChem CID 139585909) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid.

Molecular Properties

Compound Name(2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid
PubChem CID139585909
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid
SMILESC=CCCC/C=C(/C(=O)O)[C@@H](C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-6-7-8-10(11(13)14)9(2)12(15)16-3/h4,8-9H,1,5-7H2,2-3H3,(H,13,14)/b10-8+/t9-/m1/s1
InChIKeyMUHHFBJAEXVAPF-NCXKZPMSSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid?
The IUPAC name of (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid (CID 139585909) is (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid.
What is the SMILES notation for (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid?
The canonical SMILES for (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid is C=CCCC/C=C(/C(=O)O)[C@@H](C)C(=O)OC.
What is the InChIKey of (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid?
The InChIKey is MUHHFBJAEXVAPF-NCXKZPMSSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-7-8-10(11(13)14)9(2)12(15)16-3/h4,8-9H,1,5-7H2,2-3H3,(H,13,14)/b10-8+/t9-/m1/s1.
What are the key properties of (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid?
(2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid is sourced from PubChem (CID 139585909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).