tert-butyl 2-heptoxypropanoate

C14H28O3 — CID 66337184

IUPACtert-butyl 2-heptoxypropanoate
SMILESCCCCCCCOC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28O3/c1-6-7-8-9-10-11-16-12(2)13(15)17-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeySLDQFIDWEMFHEN-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.70
Rot. Bonds8

About tert-butyl 2-heptoxypropanoate

tert-butyl 2-heptoxypropanoate (PubChem CID 66337184) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is tert-butyl 2-heptoxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-heptoxypropanoate
PubChem CID66337184
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nametert-butyl 2-heptoxypropanoate
SMILESCCCCCCCOC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28O3/c1-6-7-8-9-10-11-16-12(2)13(15)17-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeySLDQFIDWEMFHEN-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.70
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

tert-butyl 2-(2-butoxyethoxy)propanoate
CID 66337185
ethyl 2-nonoxypropanoate
CID 88680880
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
tert-butyl 2-(2-propoxyethoxy)propanoate
CID 66338102
2-pentoxypropanamide
CID 62900296
(2S)-2-heptoxypropanoic acid
CID 22301798
tert-butyl 2-(2-ethylhexoxy)propanoate
CID 66337367
decyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 175299623
3-pentoxybutan-2-one
CID 43801294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-heptoxypropanoate?
The IUPAC name of tert-butyl 2-heptoxypropanoate (CID 66337184) is tert-butyl 2-heptoxypropanoate.
What is the SMILES notation for tert-butyl 2-heptoxypropanoate?
The canonical SMILES for tert-butyl 2-heptoxypropanoate is CCCCCCCOC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-heptoxypropanoate?
The InChIKey is SLDQFIDWEMFHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-6-7-8-9-10-11-16-12(2)13(15)17-14(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-heptoxypropanoate?
tert-butyl 2-heptoxypropanoate has a molecular weight of 244.37 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-heptoxypropanoate is sourced from PubChem (CID 66337184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).