dipropyl 2-butoxyhexanedioate

C16H30O5 — CID 141161507

IUPACdipropyl 2-butoxyhexanedioate
SMILESCCCCOC(CCCC(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C16H30O5/c1-4-7-13-19-14(16(18)21-12-6-3)9-8-10-15(17)20-11-5-2/h14H,4-13H2,1-3H3
InChIKeyVEPJDVVHISEMDW-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.25
Rot. Bonds13

About dipropyl 2-butoxyhexanedioate

dipropyl 2-butoxyhexanedioate (PubChem CID 141161507) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is dipropyl 2-butoxyhexanedioate.

Molecular Properties

Compound Namedipropyl 2-butoxyhexanedioate
PubChem CID141161507
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Namedipropyl 2-butoxyhexanedioate
SMILESCCCCOC(CCCC(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C16H30O5/c1-4-7-13-19-14(16(18)21-12-6-3)9-8-10-15(17)20-11-5-2/h14H,4-13H2,1-3H3
InChIKeyVEPJDVVHISEMDW-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-butoxyhexanedioate
CID 141161524
bismuthane;propyl pentanoate
CID 174550006
propyl docosanoate
CID 3015299
propyl 5-propan-2-yloxypentanoate
CID 161272990
butyl 7,7-dibutoxyheptanoate
CID 545414
dibutyl heptadecanedioate
CID 87117348
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-butoxyhexanedioate?
The IUPAC name of dipropyl 2-butoxyhexanedioate (CID 141161507) is dipropyl 2-butoxyhexanedioate.
What is the SMILES notation for dipropyl 2-butoxyhexanedioate?
The canonical SMILES for dipropyl 2-butoxyhexanedioate is CCCCOC(CCCC(=O)OCCC)C(=O)OCCC.
What is the InChIKey of dipropyl 2-butoxyhexanedioate?
The InChIKey is VEPJDVVHISEMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-4-7-13-19-14(16(18)21-12-6-3)9-8-10-15(17)20-11-5-2/h14H,4-13H2,1-3H3.
What are the key properties of dipropyl 2-butoxyhexanedioate?
dipropyl 2-butoxyhexanedioate has a molecular weight of 302.41 g/mol, XLogP of 3.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-butoxyhexanedioate is sourced from PubChem (CID 141161507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).