2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid

C15H22O6 — CID 11580254

IUPAC2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid
SMILESCOC(=O)C(CC[C@@H]1C=C[C@@H](CC(=O)O)CC1)C(=O)OC
InChIInChI=1S/C15H22O6/c1-20-14(18)12(15(19)21-2)8-7-10-3-5-11(6-4-10)9-13(16)17/h3,5,10-12H,4,6-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyAZSUZWBSGSCAQF-GHMZBOCLSA-N
MW298.34 g/mol
LogP1.79
Rot. Bonds7

About 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid

2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid (PubChem CID 11580254) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid
PubChem CID11580254
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid
SMILESCOC(=O)C(CC[C@@H]1C=C[C@@H](CC(=O)O)CC1)C(=O)OC
InChIInChI=1S/C15H22O6/c1-20-14(18)12(15(19)21-2)8-7-10-3-5-11(6-4-10)9-13(16)17/h3,5,10-12H,4,6-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyAZSUZWBSGSCAQF-GHMZBOCLSA-N
XLogP1.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid (CID 11580254) is 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid is COC(=O)C(CC[C@@H]1C=C[C@@H](CC(=O)O)CC1)C(=O)OC.
What is the InChIKey of 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid?
The InChIKey is AZSUZWBSGSCAQF-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H22O6/c1-20-14(18)12(15(19)21-2)8-7-10-3-5-11(6-4-10)9-13(16)17/h3,5,10-12H,4,6-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid?
2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-4-(4-methoxy-3-methoxycarbonyl-4-oxobutyl)cyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 11580254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).