2-methoxycarbonyl-2-methylnon-8-enoic acid

C12H20O4 — CID 107010769

IUPAC2-methoxycarbonyl-2-methylnon-8-enoic acid
SMILESC=CCCCCCC(C)(C(=O)O)C(=O)OC
InChIInChI=1S/C12H20O4/c1-4-5-6-7-8-9-12(2,10(13)14)11(15)16-3/h4H,1,5-9H2,2-3H3,(H,13,14)
InChIKeyLTEAOGYJRMIGQR-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds8

About 2-methoxycarbonyl-2-methylnon-8-enoic acid

2-methoxycarbonyl-2-methylnon-8-enoic acid (PubChem CID 107010769) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-methylnon-8-enoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-methylnon-8-enoic acid
PubChem CID107010769
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-methoxycarbonyl-2-methylnon-8-enoic acid
SMILESC=CCCCCCC(C)(C(=O)O)C(=O)OC
InChIInChI=1S/C12H20O4/c1-4-5-6-7-8-9-12(2,10(13)14)11(15)16-3/h4H,1,5-9H2,2-3H3,(H,13,14)
InChIKeyLTEAOGYJRMIGQR-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-2-methylnon-8-enoate
CID 146260741
13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
CID 87187225
(2R)-2-methyl-2-(methylamino)dec-9-enoic acid
CID 131871099
methyl (2S)-2-(dimethylamino)-2-methylnon-8-enoate
CID 58307948
(2S)-2-methyl-2-(methylamino)oct-7-enoic acid
CID 163656905
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
2-amino-2-methyldec-9-enoic acid
CID 76833646
methyl 2-(hex-5-enylamino)-2-methylpropanoate
CID 151175914
2-methyl-2-propyldec-9-enoic acid
CID 151821272
2-bromo-2-methylhept-6-enoic acid
CID 14195750
2-amino-2-ethenylnon-8-enoic acid
CID 156562405
2-ethyl-2-fluoronon-8-enoic acid
CID 166852620

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-methylnon-8-enoic acid?
The IUPAC name of 2-methoxycarbonyl-2-methylnon-8-enoic acid (CID 107010769) is 2-methoxycarbonyl-2-methylnon-8-enoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-methylnon-8-enoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-methylnon-8-enoic acid is C=CCCCCCC(C)(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-2-methylnon-8-enoic acid?
The InChIKey is LTEAOGYJRMIGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-8-9-12(2,10(13)14)11(15)16-3/h4H,1,5-9H2,2-3H3,(H,13,14).
What are the key properties of 2-methoxycarbonyl-2-methylnon-8-enoic acid?
2-methoxycarbonyl-2-methylnon-8-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-methylnon-8-enoic acid is sourced from PubChem (CID 107010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).