butyl 2,3-di(propan-2-yl)hexanoate

C16H32O2 — CID 151493637

IUPACbutyl 2,3-di(propan-2-yl)hexanoate
SMILESCCCCOC(=O)C(C(C)C)C(CCC)C(C)C
InChIInChI=1S/C16H32O2/c1-7-9-11-18-16(17)15(13(5)6)14(10-8-2)12(3)4/h12-15H,7-11H2,1-6H3
InChIKeyPOYZEUNRVHWUDK-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.67
Rot. Bonds9

About butyl 2,3-di(propan-2-yl)hexanoate

butyl 2,3-di(propan-2-yl)hexanoate (PubChem CID 151493637) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is butyl 2,3-di(propan-2-yl)hexanoate.

Molecular Properties

Compound Namebutyl 2,3-di(propan-2-yl)hexanoate
PubChem CID151493637
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namebutyl 2,3-di(propan-2-yl)hexanoate
SMILESCCCCOC(=O)C(C(C)C)C(CCC)C(C)C
InChIInChI=1S/C16H32O2/c1-7-9-11-18-16(17)15(13(5)6)14(10-8-2)12(3)4/h12-15H,7-11H2,1-6H3
InChIKeyPOYZEUNRVHWUDK-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.67
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

dibutyl 2-propan-2-yl-3-propylbutanedioate
CID 89106585
tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate
CID 54329403
diethyl 2,3-di(propan-2-yl)tridecanedioate
CID 87116335
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-butylhexanoate;stannane
CID 172996715
bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate
CID 87116927
bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate
CID 87116956
butyl 2-methyloctanoate
CID 54180722
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl 2-trimethylsilyloxypropanoate
CID 88549339
butyl 2-acetyl-3-oxobutanoate
CID 4571459

Frequently Asked Questions

What is the IUPAC name of butyl 2,3-di(propan-2-yl)hexanoate?
The IUPAC name of butyl 2,3-di(propan-2-yl)hexanoate (CID 151493637) is butyl 2,3-di(propan-2-yl)hexanoate.
What is the SMILES notation for butyl 2,3-di(propan-2-yl)hexanoate?
The canonical SMILES for butyl 2,3-di(propan-2-yl)hexanoate is CCCCOC(=O)C(C(C)C)C(CCC)C(C)C.
What is the InChIKey of butyl 2,3-di(propan-2-yl)hexanoate?
The InChIKey is POYZEUNRVHWUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-7-9-11-18-16(17)15(13(5)6)14(10-8-2)12(3)4/h12-15H,7-11H2,1-6H3.
What are the key properties of butyl 2,3-di(propan-2-yl)hexanoate?
butyl 2,3-di(propan-2-yl)hexanoate has a molecular weight of 256.43 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3-di(propan-2-yl)hexanoate is sourced from PubChem (CID 151493637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).