(E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid

C12H20O4 — CID 163049649

IUPAC(E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid
SMILESCCCC/C=C/[C@H](C(=O)OC)[C@@H](C)C(=O)O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-8-10(12(15)16-3)9(2)11(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+/t9-,10+/m1/s1
InChIKeyPYXTXZWCWQONTK-PSFRMBJNSA-N
MW228.29 g/mol
LogP2.24
Rot. Bonds7

About (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid

(E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid (PubChem CID 163049649) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid
PubChem CID163049649
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid
SMILESCCCC/C=C/[C@H](C(=O)OC)[C@@H](C)C(=O)O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-8-10(12(15)16-3)9(2)11(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+/t9-,10+/m1/s1
InChIKeyPYXTXZWCWQONTK-PSFRMBJNSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.24
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'}

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Related Compounds

2-(2-Octen-1-yl)butanedioic acid
CID 3080890
Butanedioic acid, 2-(dodecen-1-yl)-
CID 5463970
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522
2-Hydrogen 1-Methyl (1S,2R)-1,2,3,6-Tetrahydrophthalate
CID 5325907
Dodecenylsuccinic acid
CID 166693
Dec-1-enylsuccinic acid
CID 6365755
Hexadecenylsuccinic acid
CID 5780145
Xylacinic acid B
CID 139585909
6-Butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 163192424
Tetradec-1-enylsuccinic acid
CID 6365756
1-Octenylsuccinic acid, (1E)-
CID 11276246
Pentadecenylsuccinic acid
CID 18690757

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid?
The IUPAC name of (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid (CID 163049649) is (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid.
What is the SMILES notation for (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid?
The canonical SMILES for (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid is CCCC/C=C/[C@H](C(=O)OC)[C@@H](C)C(=O)O.
What is the InChIKey of (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid?
The InChIKey is PYXTXZWCWQONTK-PSFRMBJNSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-8-10(12(15)16-3)9(2)11(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+/t9-,10+/m1/s1.
What are the key properties of (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid?
(E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid is sourced from PubChem (CID 163049649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).