2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde

C14H18O2 — CID 13457405

IUPAC2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
SMILESCC1(C)C(C=O)C1COCc1ccccc1
InChIInChI=1S/C14H18O2/c1-14(2)12(8-15)13(14)10-16-9-11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3
InChIKeyRZDAKQCXNGMJAE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.67
Rot. Bonds5

About 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde

2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde (PubChem CID 13457405) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
PubChem CID13457405
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
SMILESCC1(C)C(C=O)C1COCc1ccccc1
InChIInChI=1S/C14H18O2/c1-14(2)12(8-15)13(14)10-16-9-11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3
InChIKeyRZDAKQCXNGMJAE-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
1-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methoxymethyl]-4-methoxybenzene
CID 101026264
[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]-trimethylsilane
CID 10989341
[(1R,3R)-2,2-dibromo-3-propylcyclopropyl]methoxymethylbenzene
CID 164670390
[(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene
CID 67751523
ethane;phenylmethoxymethylbenzene
CID 90943549
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methoxymethylbenzene
CID 155766116
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde?
The IUPAC name of 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde (CID 13457405) is 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde is CC1(C)C(C=O)C1COCc1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde?
The InChIKey is RZDAKQCXNGMJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)12(8-15)13(14)10-16-9-11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde?
2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 13457405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).