butyl 2-ethylhexanoate;λ2-stannane

C12H26O2Sn — CID 174507842

IUPACbutyl 2-ethylhexanoate;λ2-stannane
SMILESCCCCOC(=O)C(CC)CCCC.[SnH2]
InChIInChI=1S/C12H24O2.Sn.2H/c1-4-7-9-11(6-3)12(13)14-10-8-5-2;;;/h11H,4-10H2,1-3H3;;;
InChIKeyHWJDUWKBCKRHOG-UHFFFAOYSA-N
MW321.05 g/mol
LogP2.63
Rot. Bonds8

About butyl 2-ethylhexanoate;λ2-stannane

butyl 2-ethylhexanoate;λ2-stannane (PubChem CID 174507842) has the molecular formula C12H26O2Sn and a molecular weight of 321.05 g/mol. Its IUPAC name is butyl 2-ethylhexanoate;λ2-stannane.

Molecular Properties

Compound Namebutyl 2-ethylhexanoate;λ2-stannane
PubChem CID174507842
Molecular FormulaC12H26O2Sn
Molecular Weight321.05 g/mol
Exact Mass322.10
IUPAC Namebutyl 2-ethylhexanoate;λ2-stannane
SMILESCCCCOC(=O)C(CC)CCCC.[SnH2]
InChIInChI=1S/C12H24O2.Sn.2H/c1-4-7-9-11(6-3)12(13)14-10-8-5-2;;;/h11H,4-10H2,1-3H3;;;
InChIKeyHWJDUWKBCKRHOG-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.05
LogP ≤ 52.63
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

3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
butyl 2-butylhexanoate;stannane
CID 172996715
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
decyl 2-ethyldecanoate
CID 22665194
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
hexadecyl 2-ethyldecanoate
CID 22665192
4-propoxybutyl 2-ethylhexanoate
CID 19804568
butyl 2-butyldocosanoate
CID 175080024
dibutyl 2-ethylnonadecanedioate
CID 87116783
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
tetradecyl 2-butylhexanoate
CID 91318887

Frequently Asked Questions

What is the IUPAC name of butyl 2-ethylhexanoate;λ2-stannane?
The IUPAC name of butyl 2-ethylhexanoate;λ2-stannane (CID 174507842) is butyl 2-ethylhexanoate;λ2-stannane.
What is the SMILES notation for butyl 2-ethylhexanoate;λ2-stannane?
The canonical SMILES for butyl 2-ethylhexanoate;λ2-stannane is CCCCOC(=O)C(CC)CCCC.[SnH2].
What is the InChIKey of butyl 2-ethylhexanoate;λ2-stannane?
The InChIKey is HWJDUWKBCKRHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.Sn.2H/c1-4-7-9-11(6-3)12(13)14-10-8-5-2;;;/h11H,4-10H2,1-3H3;;;.
What are the key properties of butyl 2-ethylhexanoate;λ2-stannane?
butyl 2-ethylhexanoate;λ2-stannane has a molecular weight of 321.05 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethylhexanoate;λ2-stannane is sourced from PubChem (CID 174507842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).