methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate

C26H36O3 — CID 130263523

IUPACmethyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate
SMILESCCCCCc1cc(CCCCC)c(OCc2ccccc2)c(CC(=O)OC)c1
InChIInChI=1S/C26H36O3/c1-4-6-9-15-22-17-23(16-10-7-5-2)26(24(18-22)19-25(27)28-3)29-20-21-13-11-8-12-14-21/h8,11-14,17-18H,4-7,9-10,15-16,19-20H2,1-3H3
InChIKeyUMOITJSVPWCGBH-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.45
Rot. Bonds13

About methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate

methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate (PubChem CID 130263523) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate
PubChem CID130263523
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Namemethyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate
SMILESCCCCCc1cc(CCCCC)c(OCc2ccccc2)c(CC(=O)OC)c1
InChIInChI=1S/C26H36O3/c1-4-6-9-15-22-17-23(16-10-7-5-2)26(24(18-22)19-25(27)28-3)29-20-21-13-11-8-12-14-21/h8,11-14,17-18H,4-7,9-10,15-16,19-20H2,1-3H3
InChIKeyUMOITJSVPWCGBH-UHFFFAOYSA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.45
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

methyl 2-(2-benzyl-5-pentylphenyl)acetate
CID 121334690
5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
CID 118026037
methyl 2-(3,4-dimethyl-2-phenylmethoxyphenyl)acetate
CID 141452620
2,4-dioctyl-6-phenylmethoxyaniline
CID 139652688
methyl 2-(2-butylphenyl)acetate
CID 141125258
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
CID 172801156
CID 172801156
carbonic acid;pentylbenzene
CID 157127683
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
methyl 2-[4-(2-methoxyethyl)-2-phenylmethoxyphenyl]acetate
CID 141452623
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate?
The IUPAC name of methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate (CID 130263523) is methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate?
The canonical SMILES for methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate is CCCCCc1cc(CCCCC)c(OCc2ccccc2)c(CC(=O)OC)c1.
What is the InChIKey of methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate?
The InChIKey is UMOITJSVPWCGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-4-6-9-15-22-17-23(16-10-7-5-2)26(24(18-22)19-25(27)28-3)29-20-21-13-11-8-12-14-21/h8,11-14,17-18H,4-7,9-10,15-16,19-20H2,1-3H3.
What are the key properties of methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate?
methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate has a molecular weight of 396.57 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 130263523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).