butane;tert-butyl nonanoate

C17H36O2 — CID 175191905

IUPACbutane;tert-butyl nonanoate
SMILESCCCC.CCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H26O2.C4H10/c1-5-6-7-8-9-10-11-12(14)15-13(2,3)4;1-3-4-2/h5-11H2,1-4H3;3-4H2,1-2H3
InChIKeyJMQQCSZGQFMQRX-UHFFFAOYSA-N
MW272.47 g/mol
LogP5.89
Rot. Bonds8

About butane;tert-butyl nonanoate

butane;tert-butyl nonanoate (PubChem CID 175191905) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is butane;tert-butyl nonanoate.

Molecular Properties

Compound Namebutane;tert-butyl nonanoate
PubChem CID175191905
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Namebutane;tert-butyl nonanoate
SMILESCCCC.CCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H26O2.C4H10/c1-5-6-7-8-9-10-11-12(14)15-13(2,3)4;1-3-4-2/h5-11H2,1-4H3;3-4H2,1-2H3
InChIKeyJMQQCSZGQFMQRX-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 55.89
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
tert-butyl decanoate;hydrobromide
CID 172791977
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 pentanoate;hydrazine
CID 174371267
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl (Z)-triacont-21-enoate
CID 132563275
ditert-butyl pentanedioate
CID 3016405
1,1-diaminoethyl octadecanoate
CID 18692830

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl nonanoate?
The IUPAC name of butane;tert-butyl nonanoate (CID 175191905) is butane;tert-butyl nonanoate.
What is the SMILES notation for butane;tert-butyl nonanoate?
The canonical SMILES for butane;tert-butyl nonanoate is CCCC.CCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of butane;tert-butyl nonanoate?
The InChIKey is JMQQCSZGQFMQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C4H10/c1-5-6-7-8-9-10-11-12(14)15-13(2,3)4;1-3-4-2/h5-11H2,1-4H3;3-4H2,1-2H3.
What are the key properties of butane;tert-butyl nonanoate?
butane;tert-butyl nonanoate has a molecular weight of 272.47 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl nonanoate is sourced from PubChem (CID 175191905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).