trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde

C9H16O3 — CID 166445049

IUPACtrans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde
SMILESCOCO[C@H]1CCCC[C@H]1C=O
InChIInChI=1S/C9H16O3/c1-11-7-12-9-5-3-2-4-8(9)6-10/h6,8-9H,2-5,7H2,1H3/t8-,9-/m0/s1
InChIKeyBNSNSOVXQIFMIO-IUCAKERBSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds4

About trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde

trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde (PubChem CID 166445049) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde
PubChem CID166445049
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametrans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde
SMILESCOCO[C@H]1CCCC[C@H]1C=O
InChIInChI=1S/C9H16O3/c1-11-7-12-9-5-3-2-4-8(9)6-10/h6,8-9H,2-5,7H2,1H3/t8-,9-/m0/s1
InChIKeyBNSNSOVXQIFMIO-IUCAKERBSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
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

2-(Dimethoxymethyl)cyclohexan-1-one
CID 10931885
2-(Diethoxymethyl)cyclohexan-1-one
CID 10943510
(2R)-2-cyclohexyl-2-(methoxymethoxy)acetaldehyde
CID 11332891
2-Butyl-3-(methoxymethoxy)cyclohexan-1-one
CID 74399563
(2S)-2-cyclohexyl-2-(methoxymethoxy)acetaldehyde
CID 135050431
(2S,3S)-2-butyl-3-(methoxymethoxy)heptanal
CID 139263532
cis-(1R,2R)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde
CID 166446353
1-Cyclohexyl-3,3-dimethoxypropan-1-one
CID 10330418
(2-Formylcyclohexyl) acetate
CID 12915545
Propan-2-yloxymethyl cyclohexanecarboxylate
CID 13706016
2-Methoxycyclohexane-1-carbaldehyde
CID 53655044
2-Ethoxycyclohexane-1-carbaldehyde
CID 53767351

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde (CID 166445049) is trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde is COCO[C@H]1CCCC[C@H]1C=O.
What is the InChIKey of trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde?
The InChIKey is BNSNSOVXQIFMIO-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O3/c1-11-7-12-9-5-3-2-4-8(9)6-10/h6,8-9H,2-5,7H2,1H3/t8-,9-/m0/s1.
What are the key properties of trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde?
trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 166445049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).