ethane;iodomethane;4-propan-2-ylbenzaldehyde

C13H21IO — CID 145474217

IUPACethane;iodomethane;4-propan-2-ylbenzaldehyde
SMILESCC.CC(C)c1ccc(C=O)cc1.CI
InChIInChI=1S/C10H12O.C2H6.CH3I/c1-8(2)10-5-3-9(7-11)4-6-10;2*1-2/h3-8H,1-2H3;1-2H3;1H3
InChIKeyNNFSJZRJMWKWMI-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.70
Rot. Bonds2

About ethane;iodomethane;4-propan-2-ylbenzaldehyde

ethane;iodomethane;4-propan-2-ylbenzaldehyde (PubChem CID 145474217) has the molecular formula C13H21IO and a molecular weight of 320.21 g/mol. Its IUPAC name is ethane;iodomethane;4-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Nameethane;iodomethane;4-propan-2-ylbenzaldehyde
PubChem CID145474217
Molecular FormulaC13H21IO
Molecular Weight320.21 g/mol
Exact Mass320.06
IUPAC Nameethane;iodomethane;4-propan-2-ylbenzaldehyde
SMILESCC.CC(C)c1ccc(C=O)cc1.CI
InChIInChI=1S/C10H12O.C2H6.CH3I/c1-8(2)10-5-3-9(7-11)4-6-10;2*1-2/h3-8H,1-2H3;1-2H3;1H3
InChIKeyNNFSJZRJMWKWMI-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-ylbenzaldehyde
CID 326
N-ethyl-1-(4-propan-2-ylphenyl)methanimine;4-propan-2-ylbenzaldehyde
CID 157133896
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
4-[(1R)-1-hydrazinylethyl]benzaldehyde
CID 89028166
4-[(1S)-1-hydrazinylethyl]benzaldehyde
CID 87419135
4-(1-hydroxypropan-2-yl)benzaldehyde
CID 130131368
4-[2-(4-formylphenyl)propyl]benzaldehyde
CID 141344923
1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene
CID 79322960
6-(4-propan-2-ylphenoxy)pyridine-3-carbaldehyde
CID 80632252
4-methyl-3-(4-propan-2-ylphenoxy)benzaldehyde
CID 105405402
6-(4-propan-2-ylphenyl)sulfanylpyridine-3-carbaldehyde
CID 80639523
4-(1,2-dibromoethyl)benzaldehyde
CID 86030216

Frequently Asked Questions

What is the IUPAC name of ethane;iodomethane;4-propan-2-ylbenzaldehyde?
The IUPAC name of ethane;iodomethane;4-propan-2-ylbenzaldehyde (CID 145474217) is ethane;iodomethane;4-propan-2-ylbenzaldehyde.
What is the SMILES notation for ethane;iodomethane;4-propan-2-ylbenzaldehyde?
The canonical SMILES for ethane;iodomethane;4-propan-2-ylbenzaldehyde is CC.CC(C)c1ccc(C=O)cc1.CI.
What is the InChIKey of ethane;iodomethane;4-propan-2-ylbenzaldehyde?
The InChIKey is NNFSJZRJMWKWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C2H6.CH3I/c1-8(2)10-5-3-9(7-11)4-6-10;2*1-2/h3-8H,1-2H3;1-2H3;1H3.
What are the key properties of ethane;iodomethane;4-propan-2-ylbenzaldehyde?
ethane;iodomethane;4-propan-2-ylbenzaldehyde has a molecular weight of 320.21 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;iodomethane;4-propan-2-ylbenzaldehyde is sourced from PubChem (CID 145474217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).