2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

C15H26O4 — CID 11021961

IUPAC2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCOC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC(=O)O
InChIInChI=1S/C15H26O4/c1-9(2)11-7-6-10(3)12(8-13(16)17)14(11)15(18-4)19-5/h6,9,11-12,14-15H,7-8H2,1-5H3,(H,16,17)/t11-,12+,14-/m1/s1
InChIKeyPLGKJONDACXHEQ-MBNYWOFBSA-N
MW270.37 g/mol
LogP2.93
Rot. Bonds6

About 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 11021961) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID11021961
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCOC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC(=O)O
InChIInChI=1S/C15H26O4/c1-9(2)11-7-6-10(3)12(8-13(16)17)14(11)15(18-4)19-5/h6,9,11-12,14-15H,7-8H2,1-5H3,(H,16,17)/t11-,12+,14-/m1/s1
InChIKeyPLGKJONDACXHEQ-MBNYWOFBSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 11021961) is 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is COC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is PLGKJONDACXHEQ-MBNYWOFBSA-N. The full InChI is InChI=1S/C15H26O4/c1-9(2)11-7-6-10(3)12(8-13(16)17)14(11)15(18-4)19-5/h6,9,11-12,14-15H,7-8H2,1-5H3,(H,16,17)/t11-,12+,14-/m1/s1.
What are the key properties of 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 270.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 11021961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).