3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid

C12H19IO4 — CID 89404971

IUPAC3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCCCC1)C(=O)OCI
InChIInChI=1S/C12H19IO4/c13-8-17-12(16)10(7-11(14)15)6-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,14,15)
InChIKeyYLOSRBOHPPDINX-UHFFFAOYSA-N
MW354.18 g/mol
LogP2.98
Rot. Bonds6

About 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid

3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid (PubChem CID 89404971) has the molecular formula C12H19IO4 and a molecular weight of 354.18 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid
PubChem CID89404971
Molecular FormulaC12H19IO4
Molecular Weight354.18 g/mol
Exact Mass354.03
IUPAC Name3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCCCC1)C(=O)OCI
InChIInChI=1S/C12H19IO4/c13-8-17-12(16)10(7-11(14)15)6-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,14,15)
InChIKeyYLOSRBOHPPDINX-UHFFFAOYSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
4-(2-cyclohexylethoxy)-3-(hydroxymethyl)-4-oxobutanoic acid
CID 174783530
(3S)-3-amino-4-cyclopentylbutanoic acid
CID 55254497
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
(3S)-3-amino-4-cyclobutylbutanoic acid
CID 66644622
dipropan-2-yl 2-(cyclopentylmethyl)butanedioate
CID 143172660
3-cyclohexyl-2-iodopropanoic acid
CID 150221699
(3S,6S)-3-amino-7-cyclohexyl-6-methylheptanoic acid
CID 68869731
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
3-[2-(3-cyclopentyl-2-methoxypropanoyl)oxyethyl]-4-oxopentanoic acid
CID 163937062
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid?
The IUPAC name of 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid (CID 89404971) is 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid is O=C(O)CC(CC1CCCCC1)C(=O)OCI.
What is the InChIKey of 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid?
The InChIKey is YLOSRBOHPPDINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO4/c13-8-17-12(16)10(7-11(14)15)6-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,14,15).
What are the key properties of 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid?
3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid has a molecular weight of 354.18 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-4-(iodomethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 89404971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).