methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate

C20H24O3 — CID 141200421

IUPACmethyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
SMILESCOC(=O)C(C)(C)CCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-20(2,19(21)22-3)14-7-15-23-18-12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-13H,7,14-15H2,1-3H3
InChIKeyQWGIMPBIDOBWLG-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.71
Rot. Bonds7

About methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate

methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate (PubChem CID 141200421) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
PubChem CID141200421
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Namemethyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
SMILESCOC(=O)C(C)(C)CCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-20(2,19(21)22-3)14-7-15-23-18-12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-13H,7,14-15H2,1-3H3
InChIKeyQWGIMPBIDOBWLG-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride
CID 117069078
methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate
CID 18987297
2,2-dimethyl-5-(4-phenylphenoxy)pentan-1-amine
CID 65256122
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate
CID 59138116
2,2-dimethyl-3-(4-phenylphenoxy)propanehydrazide
CID 79629052
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate?
The IUPAC name of methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate (CID 141200421) is methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate.
What is the SMILES notation for methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate?
The canonical SMILES for methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate is COC(=O)C(C)(C)CCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate?
The InChIKey is QWGIMPBIDOBWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-20(2,19(21)22-3)14-7-15-23-18-12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-13H,7,14-15H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate?
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate has a molecular weight of 312.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate is sourced from PubChem (CID 141200421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).