methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate

C16H26O5 — CID 44603819

IUPACmethyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)C[C@@H]1CCC[C@@H](C)[C@]1(C)C1OCCO1
InChIInChI=1S/C16H26O5/c1-11-5-4-6-12(9-13(17)10-14(18)19-3)16(11,2)15-20-7-8-21-15/h11-12,15H,4-10H2,1-3H3/t11-,12+,16+/m1/s1
InChIKeyYLQMYYYYSRJVNG-WQGACYEGSA-N
MW298.38 g/mol
LogP2.32
Rot. Bonds5

About methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate

methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate (PubChem CID 44603819) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
PubChem CID44603819
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)C[C@@H]1CCC[C@@H](C)[C@]1(C)C1OCCO1
InChIInChI=1S/C16H26O5/c1-11-5-4-6-12(9-13(17)10-14(18)19-3)16(11,2)15-20-7-8-21-15/h11-12,15H,4-10H2,1-3H3/t11-,12+,16+/m1/s1
InChIKeyYLQMYYYYSRJVNG-WQGACYEGSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate with MolForge

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Related Compounds

Methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate
CID 15153642
methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 23241495
1-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]propan-2-one
CID 44603762
ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetate
CID 102296573
cis-methyl (2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 134987531
8-t-Butyl-1,4-dioxa-spiro[4.5]decane-6-carboxylic acid, ethyl ester
CID 567348
trans-(2S,3S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3,5,5-trimethylcyclohexan-1-one
CID 16084274
cis-(2R,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexan-1-one
CID 21608231
Methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexanecarboxylate
CID 18800645
Methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate
CID 19803254
Ethyl 3-[4-(1,3-dioxolan-2-yl)cyclohexyl]-3-oxopropanoate
CID 68111112
4-(p-Menth-3-oyloxy)-2,2-dimethyl-1,3-dioxolan
CID 68124980

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate (CID 44603819) is methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate is COC(=O)CC(=O)C[C@@H]1CCC[C@@H](C)[C@]1(C)C1OCCO1.
What is the InChIKey of methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate?
The InChIKey is YLQMYYYYSRJVNG-WQGACYEGSA-N. The full InChI is InChI=1S/C16H26O5/c1-11-5-4-6-12(9-13(17)10-14(18)19-3)16(11,2)15-20-7-8-21-15/h11-12,15H,4-10H2,1-3H3/t11-,12+,16+/m1/s1.
What are the key properties of methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate?
methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate has a molecular weight of 298.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate is sourced from PubChem (CID 44603819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).