cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde

C13H16O3 — CID 102072898

IUPACcis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde
SMILESCOc1ccc(COC[C@@H]2C[C@@H]2C=O)cc1
InChIInChI=1S/C13H16O3/c1-15-13-4-2-10(3-5-13)8-16-9-12-6-11(12)7-14/h2-5,7,11-12H,6,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyMIFHKCODNLOWAQ-NEPJUHHUSA-N
MW220.27 g/mol
LogP2.05
Rot. Bonds6

About cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde

cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde (PubChem CID 102072898) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde
PubChem CID102072898
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namecis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde
SMILESCOc1ccc(COC[C@@H]2C[C@@H]2C=O)cc1
InChIInChI=1S/C13H16O3/c1-15-13-4-2-10(3-5-13)8-16-9-12-6-11(12)7-14/h2-5,7,11-12H,6,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyMIFHKCODNLOWAQ-NEPJUHHUSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
1-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methoxymethyl]-4-methoxybenzene
CID 101026264
(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one
CID 134918174
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
methyl (2R,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-[(4-methoxyphenyl)methoxymethyl]oxane-2-carboxylate
CID 10737487
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde?
The IUPAC name of cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde (CID 102072898) is cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde is COc1ccc(COC[C@@H]2C[C@@H]2C=O)cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde?
The InChIKey is MIFHKCODNLOWAQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-13-4-2-10(3-5-13)8-16-9-12-6-11(12)7-14/h2-5,7,11-12H,6,8-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde?
cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 102072898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).