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

C15H26O3 — CID 87926251

IUPAC2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
SMILESCOC(OC)[C@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O
InChIInChI=1S/C15H26O3/c1-10(2)12-7-6-11(3)13(8-9-16)14(12)15(17-4)18-5/h6,9-10,12-15H,7-8H2,1-5H3/t12-,13+,14+/m1/s1
InChIKeyNEXZWNWSEPIUII-RDBSUJKOSA-N
MW254.37 g/mol
LogP3.05
Rot. Bonds6

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

2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde (PubChem CID 87926251) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
PubChem CID87926251
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
SMILESCOC(OC)[C@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O
InChIInChI=1S/C15H26O3/c1-10(2)12-7-6-11(3)13(8-9-16)14(12)15(17-4)18-5/h6,9-10,12-15H,7-8H2,1-5H3/t12-,13+,14+/m1/s1
InChIKeyNEXZWNWSEPIUII-RDBSUJKOSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde (CID 87926251) is 2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde is COC(OC)[C@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O.
What is the InChIKey of 2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The InChIKey is NEXZWNWSEPIUII-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)12-7-6-11(3)13(8-9-16)14(12)15(17-4)18-5/h6,9-10,12-15H,7-8H2,1-5H3/t12-,13+,14+/m1/s1.
What are the key properties of 2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde has a molecular weight of 254.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 87926251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).