1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal

C18H30O3 — CID 87383170

IUPAC1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
SMILESCC(C)Cc1ccc(CC(C)C=O)cc1.COC(C)OC
InChIInChI=1S/C14H20O.C4H10O2/c1-11(2)8-13-4-6-14(7-5-13)9-12(3)10-15;1-4(5-2)6-3/h4-7,10-12H,8-9H2,1-3H3;4H,1-3H3
InChIKeyQIZHRBSCUWQQEC-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.89
Rot. Bonds7

About 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal

1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal (PubChem CID 87383170) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal.

Molecular Properties

Compound Name1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
PubChem CID87383170
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
SMILESCC(C)Cc1ccc(CC(C)C=O)cc1.COC(C)OC
InChIInChI=1S/C14H20O.C4H10O2/c1-11(2)8-13-4-6-14(7-5-13)9-12(3)10-15;1-4(5-2)6-3/h4-7,10-12H,8-9H2,1-3H3;4H,1-3H3
InChIKeyQIZHRBSCUWQQEC-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
2-methyl-3-(4-propan-2-yloxyphenyl)propanal
CID 20575607
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
2-methyl-3-(4-trimethylsilylphenyl)propanal
CID 16664989
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
3-(3-iodo-4-methoxyphenyl)-2-methylpropanal
CID 91884316
3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanal
CID 83830640
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal?
The IUPAC name of 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal (CID 87383170) is 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal.
What is the SMILES notation for 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal?
The canonical SMILES for 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal is CC(C)Cc1ccc(CC(C)C=O)cc1.COC(C)OC.
What is the InChIKey of 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal?
The InChIKey is QIZHRBSCUWQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O.C4H10O2/c1-11(2)8-13-4-6-14(7-5-13)9-12(3)10-15;1-4(5-2)6-3/h4-7,10-12H,8-9H2,1-3H3;4H,1-3H3.
What are the key properties of 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal?
1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal has a molecular weight of 294.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal is sourced from PubChem (CID 87383170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).