tert-butyl decanoate;hydrobromide

C14H29BrO2 — CID 172791977

IUPACtert-butyl decanoate;hydrobromide
SMILESBr.CCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H28O2.BrH/c1-5-6-7-8-9-10-11-12-13(15)16-14(2,3)4;/h5-12H2,1-4H3;1H
InChIKeyPRPWFVULHSADGU-UHFFFAOYSA-N
MW309.29 g/mol
LogP5.05
Rot. Bonds8

About tert-butyl decanoate;hydrobromide

tert-butyl decanoate;hydrobromide (PubChem CID 172791977) has the molecular formula C14H29BrO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is tert-butyl decanoate;hydrobromide.

Molecular Properties

Compound Nametert-butyl decanoate;hydrobromide
PubChem CID172791977
Molecular FormulaC14H29BrO2
Molecular Weight309.29 g/mol
Exact Mass308.14
IUPAC Nametert-butyl decanoate;hydrobromide
SMILESBr.CCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H28O2.BrH/c1-5-6-7-8-9-10-11-12-13(15)16-14(2,3)4;/h5-12H2,1-4H3;1H
InChIKeyPRPWFVULHSADGU-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.29
LogP ≤ 55.05
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

tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl pentanoate;hydrazine
CID 174371267
ditert-butyl pentanedioate
CID 3016405
2-fluoropropan-2-yl hexadecanoate
CID 175252629

Frequently Asked Questions

What is the IUPAC name of tert-butyl decanoate;hydrobromide?
The IUPAC name of tert-butyl decanoate;hydrobromide (CID 172791977) is tert-butyl decanoate;hydrobromide.
What is the SMILES notation for tert-butyl decanoate;hydrobromide?
The canonical SMILES for tert-butyl decanoate;hydrobromide is Br.CCCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl decanoate;hydrobromide?
The InChIKey is PRPWFVULHSADGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.BrH/c1-5-6-7-8-9-10-11-12-13(15)16-14(2,3)4;/h5-12H2,1-4H3;1H.
What are the key properties of tert-butyl decanoate;hydrobromide?
tert-butyl decanoate;hydrobromide has a molecular weight of 309.29 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl decanoate;hydrobromide is sourced from PubChem (CID 172791977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).