(2-butyl-2-methyloctyl) 5-phenylpentanoate

C24H40O2 — CID 138503909

IUPAC(2-butyl-2-methyloctyl) 5-phenylpentanoate
SMILESCCCCCCC(C)(CCCC)COC(=O)CCCCc1ccccc1
InChIInChI=1S/C24H40O2/c1-4-6-8-14-20-24(3,19-7-5-2)21-26-23(25)18-13-12-17-22-15-10-9-11-16-22/h9-11,15-16H,4-8,12-14,17-21H2,1-3H3
InChIKeyRLBHRGSGEBDLHY-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.11
Rot. Bonds15

About (2-butyl-2-methyloctyl) 5-phenylpentanoate

(2-butyl-2-methyloctyl) 5-phenylpentanoate (PubChem CID 138503909) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (2-butyl-2-methyloctyl) 5-phenylpentanoate.

Molecular Properties

Compound Name(2-butyl-2-methyloctyl) 5-phenylpentanoate
PubChem CID138503909
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(2-butyl-2-methyloctyl) 5-phenylpentanoate
SMILESCCCCCCC(C)(CCCC)COC(=O)CCCCc1ccccc1
InChIInChI=1S/C24H40O2/c1-4-6-8-14-20-24(3,19-7-5-2)21-26-23(25)18-13-12-17-22-15-10-9-11-16-22/h9-11,15-16H,4-8,12-14,17-21H2,1-3H3
InChIKeyRLBHRGSGEBDLHY-UHFFFAOYSA-N
XLogP7.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
(2-methyl-2-octyldodecyl) pentanoate
CID 138503854
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
2-methylnonyl 9-phenylnonanoate
CID 153439717
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326

Frequently Asked Questions

What is the IUPAC name of (2-butyl-2-methyloctyl) 5-phenylpentanoate?
The IUPAC name of (2-butyl-2-methyloctyl) 5-phenylpentanoate (CID 138503909) is (2-butyl-2-methyloctyl) 5-phenylpentanoate.
What is the SMILES notation for (2-butyl-2-methyloctyl) 5-phenylpentanoate?
The canonical SMILES for (2-butyl-2-methyloctyl) 5-phenylpentanoate is CCCCCCC(C)(CCCC)COC(=O)CCCCc1ccccc1.
What is the InChIKey of (2-butyl-2-methyloctyl) 5-phenylpentanoate?
The InChIKey is RLBHRGSGEBDLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-4-6-8-14-20-24(3,19-7-5-2)21-26-23(25)18-13-12-17-22-15-10-9-11-16-22/h9-11,15-16H,4-8,12-14,17-21H2,1-3H3.
What are the key properties of (2-butyl-2-methyloctyl) 5-phenylpentanoate?
(2-butyl-2-methyloctyl) 5-phenylpentanoate has a molecular weight of 360.58 g/mol, XLogP of 7.11, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-methyloctyl) 5-phenylpentanoate is sourced from PubChem (CID 138503909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).