(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde

C14H24O4 — CID 10083750

IUPAC(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde
SMILESCCOC(OCC)[C@H]1C(C=O)=C(CC)CC[C@@H]1O
InChIInChI=1S/C14H24O4/c1-4-10-7-8-12(16)13(11(10)9-15)14(17-5-2)18-6-3/h9,12-14,16H,4-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyCFJMLFYXHLZCNF-STQMWFEESA-N
MW256.34 g/mol
LogP2.06
Rot. Bonds7

About (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde

(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde (PubChem CID 10083750) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde
PubChem CID10083750
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde
SMILESCCOC(OCC)[C@H]1C(C=O)=C(CC)CC[C@@H]1O
InChIInChI=1S/C14H24O4/c1-4-10-7-8-12(16)13(11(10)9-15)14(17-5-2)18-6-3/h9,12-14,16H,4-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyCFJMLFYXHLZCNF-STQMWFEESA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

6-(Diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
CID 85119588
(5S,6S)-2-butyl-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
CID 9971134
(5S,6S)-6-(diethoxymethyl)-2-heptyl-5-hydroxycyclohexene-1-carbaldehyde
CID 10019296
(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
CID 10105172
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
CID 10354382
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-octylcyclohexene-1-carbaldehyde
CID 10359934
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde
CID 10424788
[(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate
CID 10859031
(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde
CID 15059850

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde?
The IUPAC name of (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde (CID 10083750) is (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde?
The canonical SMILES for (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde is CCOC(OCC)[C@H]1C(C=O)=C(CC)CC[C@@H]1O.
What is the InChIKey of (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde?
The InChIKey is CFJMLFYXHLZCNF-STQMWFEESA-N. The full InChI is InChI=1S/C14H24O4/c1-4-10-7-8-12(16)13(11(10)9-15)14(17-5-2)18-6-3/h9,12-14,16H,4-8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde?
(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde has a molecular weight of 256.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde is sourced from PubChem (CID 10083750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).