trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde

C13H18O3 — CID 88582787

IUPACtrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde
SMILESCOCOC[C@@]1(C2C=CC=CC2)C[C@H]1C=O
InChIInChI=1S/C13H18O3/c1-15-10-16-9-13(7-12(13)8-14)11-5-3-2-4-6-11/h2-5,8,11-12H,6-7,9-10H2,1H3/t11?,12-,13+/m0/s1
InChIKeyAJOWVODYPQRDIR-LWNNLKQOSA-N
MW222.28 g/mol
LogP1.94
Rot. Bonds6

About trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde

trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde (PubChem CID 88582787) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde
PubChem CID88582787
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametrans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde
SMILESCOCOC[C@@]1(C2C=CC=CC2)C[C@H]1C=O
InChIInChI=1S/C13H18O3/c1-15-10-16-9-13(7-12(13)8-14)11-5-3-2-4-6-11/h2-5,8,11-12H,6-7,9-10H2,1H3/t11?,12-,13+/m0/s1
InChIKeyAJOWVODYPQRDIR-LWNNLKQOSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde (CID 88582787) is trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde is COCOC[C@@]1(C2C=CC=CC2)C[C@H]1C=O.
What is the InChIKey of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde?
The InChIKey is AJOWVODYPQRDIR-LWNNLKQOSA-N. The full InChI is InChI=1S/C13H18O3/c1-15-10-16-9-13(7-12(13)8-14)11-5-3-2-4-6-11/h2-5,8,11-12H,6-7,9-10H2,1H3/t11?,12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde?
trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxymethoxymethyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 88582787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).