phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate

C28H40O5 — CID 143079897

IUPACphenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate
SMILESCCC(C)(CCOCCOCCC(C)CCOc1ccccc1)CC(=O)Oc1ccccc1
InChIInChI=1S/C28H40O5/c1-4-28(3,23-27(29)33-26-13-9-6-10-14-26)17-20-31-22-21-30-18-15-24(2)16-19-32-25-11-7-5-8-12-25/h5-14,24H,4,15-23H2,1-3H3
InChIKeyGCRWTAZNWKBKHK-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.32
Rot. Bonds17

About phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate

phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate (PubChem CID 143079897) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate.

Molecular Properties

Compound Namephenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate
PubChem CID143079897
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Namephenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate
SMILESCCC(C)(CCOCCOCCC(C)CCOc1ccccc1)CC(=O)Oc1ccccc1
InChIInChI=1S/C28H40O5/c1-4-28(3,23-27(29)33-26-13-9-6-10-14-26)17-20-31-22-21-30-18-15-24(2)16-19-32-25-11-7-5-8-12-25/h5-14,24H,4,15-23H2,1-3H3
InChIKeyGCRWTAZNWKBKHK-UHFFFAOYSA-N
XLogP6.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-methyl-4-phenoxy-N-propan-2-ylbutan-1-amine
CID 62724275
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125
2-ethyl-2-methyl-N-(2-methylpropyl)-4-phenoxybutan-1-amine
CID 55107238
ethyl 2-amino-4-(2-phenoxyethoxy)butanoate
CID 63039473
2-ethyl-2-methyl-5-phenoxypentan-1-ol
CID 66059804
2-methyl-4-(2-phenoxyethoxy)-2-(propan-2-ylamino)butan-1-ol
CID 64802154
2-methyl-1-(2-phenoxyethoxy)butan-2-amine
CID 64573594
phenyl 3,3-dimethyl-4-oxobutanoate
CID 162705347
phenyl 4-iodo-3,3-dimethylbutanoate
CID 69076089
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
phenyl 4-(3-hydroxybutoxy)benzoate
CID 163536234
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate?
The IUPAC name of phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate (CID 143079897) is phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate.
What is the SMILES notation for phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate?
The canonical SMILES for phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate is CCC(C)(CCOCCOCCC(C)CCOc1ccccc1)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate?
The InChIKey is GCRWTAZNWKBKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-4-28(3,23-27(29)33-26-13-9-6-10-14-26)17-20-31-22-21-30-18-15-24(2)16-19-32-25-11-7-5-8-12-25/h5-14,24H,4,15-23H2,1-3H3.
What are the key properties of phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate?
phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate has a molecular weight of 456.62 g/mol, XLogP of 6.32, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate is sourced from PubChem (CID 143079897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).