methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate

C16H26O4 — CID 13006546

IUPACmethyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O
InChIInChI=1S/C16H26O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,12-14,17H,5-8H2,1-4H3/b15-9+/t10-,12-,13+,14+/m1/s1
InChIKeyLCLKHDQYLMHDNL-QMVKEYINSA-N
MW282.38 g/mol
LogP3.27
Rot. Bonds5

About methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate

methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate (PubChem CID 13006546) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
PubChem CID13006546
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O
InChIInChI=1S/C16H26O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,12-14,17H,5-8H2,1-4H3/b15-9+/t10-,12-,13+,14+/m1/s1
InChIKeyLCLKHDQYLMHDNL-QMVKEYINSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The IUPAC name of methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate (CID 13006546) is methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate is COC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O.
What is the InChIKey of methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The InChIKey is LCLKHDQYLMHDNL-QMVKEYINSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,12-14,17H,5-8H2,1-4H3/b15-9+/t10-,12-,13+,14+/m1/s1.
What are the key properties of methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate has a molecular weight of 282.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate is sourced from PubChem (CID 13006546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).