(3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde

C12H20O5 — CID 50993473

IUPAC(3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde
SMILESCOCO[C@@H]1CC(C=O)=C(C)[C@@H](OCOC)C1
InChIInChI=1S/C12H20O5/c1-9-10(6-13)4-11(16-7-14-2)5-12(9)17-8-15-3/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyRGQPZJRXNHRBRR-NEPJUHHUSA-N
MW244.29 g/mol
LogP1.27
Rot. Bonds7

About (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde

(3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde (PubChem CID 50993473) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde
PubChem CID50993473
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde
SMILESCOCO[C@@H]1CC(C=O)=C(C)[C@@H](OCOC)C1
InChIInChI=1S/C12H20O5/c1-9-10(6-13)4-11(16-7-14-2)5-12(9)17-8-15-3/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyRGQPZJRXNHRBRR-NEPJUHHUSA-N
XLogP1.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde (CID 50993473) is (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde is COCO[C@@H]1CC(C=O)=C(C)[C@@H](OCOC)C1.
What is the InChIKey of (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde?
The InChIKey is RGQPZJRXNHRBRR-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H20O5/c1-9-10(6-13)4-11(16-7-14-2)5-12(9)17-8-15-3/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde?
(3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-bis(methoxymethoxy)-2-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 50993473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).