(1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde

C10H16O2 — CID 163693945

IUPAC(1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde
SMILESC=C1[C@@H](C)[C@H](C=O)[C@@]1(C)COC
InChIInChI=1S/C10H16O2/c1-7-8(2)10(3,6-12-4)9(7)5-11/h5,7,9H,2,6H2,1,3-4H3/t7-,9+,10+/m1/s1
InChIKeyHPJURRYQAOLWOU-JEZHCXPESA-N
MW168.24 g/mol
LogP1.66
Rot. Bonds3

About (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde

(1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde (PubChem CID 163693945) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde
PubChem CID163693945
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde
SMILESC=C1[C@@H](C)[C@H](C=O)[C@@]1(C)COC
InChIInChI=1S/C10H16O2/c1-7-8(2)10(3,6-12-4)9(7)5-11/h5,7,9H,2,6H2,1,3-4H3/t7-,9+,10+/m1/s1
InChIKeyHPJURRYQAOLWOU-JEZHCXPESA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
CID 134965594
2,4-Dimethylpent-1-ene;ethane;6-methoxy-2,2,4,4,5,5-hexamethylhexanal
CID 143668094
2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
CID 130972098

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde?
The IUPAC name of (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde (CID 163693945) is (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde?
The canonical SMILES for (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde is C=C1[C@@H](C)[C@H](C=O)[C@@]1(C)COC.
What is the InChIKey of (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde?
The InChIKey is HPJURRYQAOLWOU-JEZHCXPESA-N. The full InChI is InChI=1S/C10H16O2/c1-7-8(2)10(3,6-12-4)9(7)5-11/h5,7,9H,2,6H2,1,3-4H3/t7-,9+,10+/m1/s1.
What are the key properties of (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde?
(1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-(methoxymethyl)-2,4-dimethyl-3-methylidenecyclobutane-1-carbaldehyde is sourced from PubChem (CID 163693945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).