(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid

C16H26O4 — CID 135024224

IUPAC(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
SMILESCOC=C1[C@@H](CCC(C)=O)[C@H](C)CC[C@H]1[C@@H](C)C(=O)O
InChIInChI=1S/C16H26O4/c1-10-5-7-14(12(3)16(18)19)15(9-20-4)13(10)8-6-11(2)17/h9-10,12-14H,5-8H2,1-4H3,(H,18,19)/t10-,12-,13+,14+/m1/s1
InChIKeyACZBHKANQUVYBQ-ZZVYKPCYSA-N
MW282.38 g/mol
LogP3.27
Rot. Bonds6

About (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid

(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid (PubChem CID 135024224) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
PubChem CID135024224
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
SMILESCOC=C1[C@@H](CCC(C)=O)[C@H](C)CC[C@H]1[C@@H](C)C(=O)O
InChIInChI=1S/C16H26O4/c1-10-5-7-14(12(3)16(18)19)15(9-20-4)13(10)8-6-11(2)17/h9-10,12-14H,5-8H2,1-4H3,(H,18,19)/t10-,12-,13+,14+/m1/s1
InChIKeyACZBHKANQUVYBQ-ZZVYKPCYSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 ≤ 103

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 (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid?
The IUPAC name of (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid (CID 135024224) is (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid?
The canonical SMILES for (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid is COC=C1[C@@H](CCC(C)=O)[C@H](C)CC[C@H]1[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid?
The InChIKey is ACZBHKANQUVYBQ-ZZVYKPCYSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-5-7-14(12(3)16(18)19)15(9-20-4)13(10)8-6-11(2)17/h9-10,12-14H,5-8H2,1-4H3,(H,18,19)/t10-,12-,13+,14+/m1/s1.
What are the key properties of (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid?
(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 135024224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).