butyl 2-butylhexanoate;stannane

C14H32O2Sn — CID 172996715

IUPACbutyl 2-butylhexanoate;stannane
SMILESCCCCOC(=O)C(CCCC)CCCC.[SnH4]
InChIInChI=1S/C14H28O2.Sn.4H/c1-4-7-10-13(11-8-5-2)14(15)16-12-9-6-3;;;;;/h13H,4-12H2,1-3H3;;;;;
InChIKeyMNLBBKKLSFVUJF-UHFFFAOYSA-N
MW351.12 g/mol
LogP2.87
Rot. Bonds10

About butyl 2-butylhexanoate;stannane

butyl 2-butylhexanoate;stannane (PubChem CID 172996715) has the molecular formula C14H32O2Sn and a molecular weight of 351.12 g/mol. Its IUPAC name is butyl 2-butylhexanoate;stannane.

Molecular Properties

Compound Namebutyl 2-butylhexanoate;stannane
PubChem CID172996715
Molecular FormulaC14H32O2Sn
Molecular Weight351.12 g/mol
Exact Mass352.14
IUPAC Namebutyl 2-butylhexanoate;stannane
SMILESCCCCOC(=O)C(CCCC)CCCC.[SnH4]
InChIInChI=1S/C14H28O2.Sn.4H/c1-4-7-10-13(11-8-5-2)14(15)16-12-9-6-3;;;;;/h13H,4-12H2,1-3H3;;;;;
InChIKeyMNLBBKKLSFVUJF-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 52.87
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

butyl 2-butyldocosanoate
CID 175080024
tetradecyl 2-butylhexanoate
CID 91318887
octyl 2-butyldocosanoate
CID 174740469
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
tridecyl 2-hexadecylicosanoate
CID 159510432
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
germane;pentyl 2-pentylheptanoate
CID 173457558
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of butyl 2-butylhexanoate;stannane?
The IUPAC name of butyl 2-butylhexanoate;stannane (CID 172996715) is butyl 2-butylhexanoate;stannane.
What is the SMILES notation for butyl 2-butylhexanoate;stannane?
The canonical SMILES for butyl 2-butylhexanoate;stannane is CCCCOC(=O)C(CCCC)CCCC.[SnH4].
What is the InChIKey of butyl 2-butylhexanoate;stannane?
The InChIKey is MNLBBKKLSFVUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.Sn.4H/c1-4-7-10-13(11-8-5-2)14(15)16-12-9-6-3;;;;;/h13H,4-12H2,1-3H3;;;;;.
What are the key properties of butyl 2-butylhexanoate;stannane?
butyl 2-butylhexanoate;stannane has a molecular weight of 351.12 g/mol, XLogP of 2.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butylhexanoate;stannane is sourced from PubChem (CID 172996715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).