(3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde

C13H22O3 — CID 118018402

IUPAC(3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde
SMILESCCC[C@@H]1CC(C=O)=C[C@H](C)C1OCOC
InChIInChI=1S/C13H22O3/c1-4-5-12-7-11(8-14)6-10(2)13(12)16-9-15-3/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12+,13?/m0/s1
InChIKeyPRLDMHOEQONQBC-LQNXFFKNSA-N
MW226.32 g/mol
LogP2.56
Rot. Bonds6

About (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde

(3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde (PubChem CID 118018402) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde
PubChem CID118018402
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde
SMILESCCC[C@@H]1CC(C=O)=C[C@H](C)C1OCOC
InChIInChI=1S/C13H22O3/c1-4-5-12-7-11(8-14)6-10(2)13(12)16-9-15-3/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12+,13?/m0/s1
InChIKeyPRLDMHOEQONQBC-LQNXFFKNSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.56
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'}

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Related Compounds

methyl (E,4S,5S,6S,8R)-5-(methoxymethoxy)-4,6,8-trimethyl-9-oxonon-2-enoate
CID 162406350
4,4-Dimethoxycyclohexene-1-carbaldehyde
CID 12782331
(4S)-3,3-dimethyl-4-tetrahydropyranyloxycyclohexene-1-carbaldehyde
CID 13924111
3-(Diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 78130438
(3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde
CID 118018401
(4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 170070062
4-Methoxy-3,3-dimethylcyclohexene-1-carbaldehyde
CID 12740271
4-Ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde
CID 12740272
3-(Diethoxymethyl)cyclohexene-1-carbaldehyde
CID 13099244
4-(2-Methoxypropan-2-yloxy)-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 21772450
(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 71605959
1-[(3R,5R)-5-(methoxymethoxy)-3-prop-1-en-2-ylcyclohexen-1-yl]ethanone
CID 177504191

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde (CID 118018402) is (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde is CCC[C@@H]1CC(C=O)=C[C@H](C)C1OCOC.
What is the InChIKey of (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde?
The InChIKey is PRLDMHOEQONQBC-LQNXFFKNSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-12-7-11(8-14)6-10(2)13(12)16-9-15-3/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12+,13?/m0/s1.
What are the key properties of (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde?
(3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde has a molecular weight of 226.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 118018402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).