butyl 2,3-dimethylhept-2-enoate;λ2-stannane

C13H26O2Sn — CID 174819045

IUPACbutyl 2,3-dimethylhept-2-enoate;λ2-stannane
SMILESCCCCOC(=O)C(C)=C(C)CCCC.[SnH2]
InChIInChI=1S/C13H24O2.Sn.2H/c1-5-7-9-11(3)12(4)13(14)15-10-8-6-2;;;/h5-10H2,1-4H3;;;
InChIKeyPNKABBLQHNWSHF-UHFFFAOYSA-N
MW333.06 g/mol
LogP2.94
Rot. Bonds7

About butyl 2,3-dimethylhept-2-enoate;λ2-stannane

butyl 2,3-dimethylhept-2-enoate;λ2-stannane (PubChem CID 174819045) has the molecular formula C13H26O2Sn and a molecular weight of 333.06 g/mol. Its IUPAC name is butyl 2,3-dimethylhept-2-enoate;λ2-stannane.

Molecular Properties

Compound Namebutyl 2,3-dimethylhept-2-enoate;λ2-stannane
PubChem CID174819045
Molecular FormulaC13H26O2Sn
Molecular Weight333.06 g/mol
Exact Mass334.10
IUPAC Namebutyl 2,3-dimethylhept-2-enoate;λ2-stannane
SMILESCCCCOC(=O)C(C)=C(C)CCCC.[SnH2]
InChIInChI=1S/C13H24O2.Sn.2H/c1-5-7-9-11(3)12(4)13(14)15-10-8-6-2;;;/h5-10H2,1-4H3;;;
InChIKeyPNKABBLQHNWSHF-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.06
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
hexyl 2,3-dimethylhex-2-enoate
CID 175495460
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
butyl 3-(2-aminoethyl)-2-methylhept-2-enoate
CID 90947574
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
acetic acid;dibutyl oxalate
CID 175057200
dibutyl 2-ethyl-3-methylbut-2-enedioate
CID 123808733
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
CID 87506880
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507

Frequently Asked Questions

What is the IUPAC name of butyl 2,3-dimethylhept-2-enoate;λ2-stannane?
The IUPAC name of butyl 2,3-dimethylhept-2-enoate;λ2-stannane (CID 174819045) is butyl 2,3-dimethylhept-2-enoate;λ2-stannane.
What is the SMILES notation for butyl 2,3-dimethylhept-2-enoate;λ2-stannane?
The canonical SMILES for butyl 2,3-dimethylhept-2-enoate;λ2-stannane is CCCCOC(=O)C(C)=C(C)CCCC.[SnH2].
What is the InChIKey of butyl 2,3-dimethylhept-2-enoate;λ2-stannane?
The InChIKey is PNKABBLQHNWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.Sn.2H/c1-5-7-9-11(3)12(4)13(14)15-10-8-6-2;;;/h5-10H2,1-4H3;;;.
What are the key properties of butyl 2,3-dimethylhept-2-enoate;λ2-stannane?
butyl 2,3-dimethylhept-2-enoate;λ2-stannane has a molecular weight of 333.06 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3-dimethylhept-2-enoate;λ2-stannane is sourced from PubChem (CID 174819045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).