tert-butyl dodecanoate;hydrate

C16H34O3 — CID 159574999

IUPACtert-butyl dodecanoate;hydrate
SMILESCCCCCCCCCCCC(=O)OC(C)(C)C.O
InChIInChI=1S/C16H32O2.H2O/c1-5-6-7-8-9-10-11-12-13-14-15(17)18-16(2,3)4;/h5-14H2,1-4H3;1H2
InChIKeyYDOGLZRDDAZCNP-UHFFFAOYSA-N
MW274.44 g/mol
LogP4.42
Rot. Bonds10

About tert-butyl dodecanoate;hydrate

tert-butyl dodecanoate;hydrate (PubChem CID 159574999) has the molecular formula C16H34O3 and a molecular weight of 274.44 g/mol. Its IUPAC name is tert-butyl dodecanoate;hydrate.

Molecular Properties

Compound Nametert-butyl dodecanoate;hydrate
PubChem CID159574999
Molecular FormulaC16H34O3
Molecular Weight274.44 g/mol
Exact Mass274.25
IUPAC Nametert-butyl dodecanoate;hydrate
SMILESCCCCCCCCCCCC(=O)OC(C)(C)C.O
InChIInChI=1S/C16H32O2.H2O/c1-5-6-7-8-9-10-11-12-13-14-15(17)18-16(2,3)4;/h5-14H2,1-4H3;1H2
InChIKeyYDOGLZRDDAZCNP-UHFFFAOYSA-N
XLogP4.42
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.44
LogP ≤ 54.42
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
butane;tert-butyl nonanoate
CID 175191905
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
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
9-methylnonadecan-9-yl octadecanoate
CID 87086259
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of tert-butyl dodecanoate;hydrate?
The IUPAC name of tert-butyl dodecanoate;hydrate (CID 159574999) is tert-butyl dodecanoate;hydrate.
What is the SMILES notation for tert-butyl dodecanoate;hydrate?
The canonical SMILES for tert-butyl dodecanoate;hydrate is CCCCCCCCCCCC(=O)OC(C)(C)C.O.
What is the InChIKey of tert-butyl dodecanoate;hydrate?
The InChIKey is YDOGLZRDDAZCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.H2O/c1-5-6-7-8-9-10-11-12-13-14-15(17)18-16(2,3)4;/h5-14H2,1-4H3;1H2.
What are the key properties of tert-butyl dodecanoate;hydrate?
tert-butyl dodecanoate;hydrate has a molecular weight of 274.44 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl dodecanoate;hydrate is sourced from PubChem (CID 159574999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).