monoMethyl adipate

C7H12O4 — CID 12328

IUPAC6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CCCCC(=O)O
InChIInChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyUOBSVARXACCLLH-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.70
Rot. Bonds6

About monoMethyl adipate

monoMethyl adipate (PubChem CID 12328) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 6-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound NamemonoMethyl adipate
PubChem CID12328
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CCCCC(=O)O
InChIInChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyUOBSVARXACCLLH-UHFFFAOYSA-N
XLogP0.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity141

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Adipic Acid
CID 196
Hexanoic Acid
CID 8892
Dimethyladipate
CID 12329
Methyl hexanoate
CID 7824
1-Ethyl hexanedioate
CID 12295
6-Hydroxyhexanoic Acid
CID 14490
Methyl hydrogen heptane-1,7-dioate
CID 88467
Hexanoic acid, 6-hydroxy-, methyl ester
CID 3083855
Hexanedioic acid, potassium salt (1:?)
CID 23682960
Hexanedioic acid, sodium salt (1:)
CID 87066922
6-Hydroxyhexanoate
CID 5460267
2-Fluorohexanoic acid
CID 98165

Frequently Asked Questions

What is the IUPAC name of monoMethyl adipate?
The IUPAC name of monoMethyl adipate (CID 12328) is 6-methoxy-6-oxohexanoic acid.
What is the SMILES notation for monoMethyl adipate?
The canonical SMILES for monoMethyl adipate is COC(=O)CCCCC(=O)O.
What is the InChIKey of monoMethyl adipate?
The InChIKey is UOBSVARXACCLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9).
What are the key properties of monoMethyl adipate?
monoMethyl adipate has a molecular weight of 160.17 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for monoMethyl adipate is sourced from PubChem (CID 12328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).