methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate

C15H20O4 — CID 15599127

IUPACmethyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1ccc(C=O)cc1
InChIInChI=1S/C15H20O4/c1-15(2,14(17)18-3)9-4-10-19-13-7-5-12(11-16)6-8-13/h5-8,11H,4,9-10H2,1-3H3
InChIKeyMGUJMRYMITVFAM-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.86
Rot. Bonds7

About methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate

methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate (PubChem CID 15599127) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
PubChem CID15599127
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1ccc(C=O)cc1
InChIInChI=1S/C15H20O4/c1-15(2,14(17)18-3)9-4-10-19-13-7-5-12(11-16)6-8-13/h5-8,11H,4,9-10H2,1-3H3
InChIKeyMGUJMRYMITVFAM-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
[5-(4-formylphenoxy)-2-methylpentan-2-yl] carbamate
CID 175140614
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
N-[3-(4-formylphenoxy)propyl]acetamide
CID 82037091
methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde
CID 178135868
4-(4-formylphenoxy)butanehydrazide
CID 63568719
4-[(Z)-5-(3,4-dimethoxyphenyl)-4-fluoro-3,3-dimethylpent-4-enoxy]benzaldehyde
CID 134853385
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
CID 2219741

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate (CID 15599127) is methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCOc1ccc(C=O)cc1.
What is the InChIKey of methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is MGUJMRYMITVFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2,14(17)18-3)9-4-10-19-13-7-5-12(11-16)6-8-13/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate?
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 264.32 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 15599127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).