butyl 2-benzyl-2-butylhexanoate

C21H34O2 — CID 57035745

IUPACbutyl 2-benzyl-2-butylhexanoate
SMILESCCCCOC(=O)C(CCCC)(CCCC)Cc1ccccc1
InChIInChI=1S/C21H34O2/c1-4-7-15-21(16-8-5-2,20(22)23-17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3
InChIKeyAUWXTIBIYWAQMY-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.94
Rot. Bonds12

About butyl 2-benzyl-2-butylhexanoate

butyl 2-benzyl-2-butylhexanoate (PubChem CID 57035745) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is butyl 2-benzyl-2-butylhexanoate.

Molecular Properties

Compound Namebutyl 2-benzyl-2-butylhexanoate
PubChem CID57035745
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namebutyl 2-benzyl-2-butylhexanoate
SMILESCCCCOC(=O)C(CCCC)(CCCC)Cc1ccccc1
InChIInChI=1S/C21H34O2/c1-4-7-15-21(16-8-5-2,20(22)23-17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3
InChIKeyAUWXTIBIYWAQMY-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.94
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

butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide
CID 173460947
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925
2,2-dibenzyltetradecanoic acid
CID 174897332
3-benzyl-3-decyltridecan-2-one
CID 21201320
dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
CID 141391876
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
2-amino-2-benzylhexanamide
CID 174812463
butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 174533756
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701

Frequently Asked Questions

What is the IUPAC name of butyl 2-benzyl-2-butylhexanoate?
The IUPAC name of butyl 2-benzyl-2-butylhexanoate (CID 57035745) is butyl 2-benzyl-2-butylhexanoate.
What is the SMILES notation for butyl 2-benzyl-2-butylhexanoate?
The canonical SMILES for butyl 2-benzyl-2-butylhexanoate is CCCCOC(=O)C(CCCC)(CCCC)Cc1ccccc1.
What is the InChIKey of butyl 2-benzyl-2-butylhexanoate?
The InChIKey is AUWXTIBIYWAQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-7-15-21(16-8-5-2,20(22)23-17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3.
What are the key properties of butyl 2-benzyl-2-butylhexanoate?
butyl 2-benzyl-2-butylhexanoate has a molecular weight of 318.50 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-benzyl-2-butylhexanoate is sourced from PubChem (CID 57035745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).