(2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid

C18H32O5 — CID 142709506

IUPAC(2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
SMILESCC(C)(C)OCCCCOC(=O)C[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C18H32O5/c1-18(2,3)23-12-8-7-11-22-16(19)13-15(17(20)21)14-9-5-4-6-10-14/h14-15H,4-13H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyXBIYHIUVFSPYLK-HNNXBMFYSA-N
MW328.45 g/mol
LogP3.80
Rot. Bonds9

About (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid

(2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid (PubChem CID 142709506) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
PubChem CID142709506
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
SMILESCC(C)(C)OCCCCOC(=O)C[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C18H32O5/c1-18(2,3)23-12-8-7-11-22-16(19)13-15(17(20)21)14-9-5-4-6-10-14/h14-15H,4-13H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyXBIYHIUVFSPYLK-HNNXBMFYSA-N
XLogP3.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.80
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

2-cyclopentyl-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590816
bis(6-methylheptyl) 2-cyclohexylbutanedioate
CID 174469557
bis(6-methylheptyl) 2-cyclopentylbutanedioate
CID 174958515
2-cycloheptylbutanoic acid
CID 79007061
2-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70184619
2-cyclopentyl-4-methylpent-4-enoic acid
CID 112692953
2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid
CID 170591162
2-cyclohexyl-4-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]butanoic acid
CID 160562637
CID 173256646
CID 173256646
2-cycloheptyl-3-hydroxypropanoic acid
CID 83817561
3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 77230180
(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid
CID 153197642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid (CID 142709506) is (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid is CC(C)(C)OCCCCOC(=O)C[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid?
The InChIKey is XBIYHIUVFSPYLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32O5/c1-18(2,3)23-12-8-7-11-22-16(19)13-15(17(20)21)14-9-5-4-6-10-14/h14-15H,4-13H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid?
(2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid has a molecular weight of 328.45 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid is sourced from PubChem (CID 142709506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).