methyl 6-(tributylstannylmethyl)hept-6-enoate

C21H42O2Sn — CID 14078440

IUPACmethyl 6-(tributylstannylmethyl)hept-6-enoate
SMILESC=C(CCCCC(=O)OC)C[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C9H15O2.3C4H9.Sn/c1-8(2)6-4-5-7-9(10)11-3;3*1-3-4-2;/h1-2,4-7H2,3H3;3*1,3-4H2,2H3;
InChIKeyVEPAJKUUDADGDZ-UHFFFAOYSA-N
MW445.28 g/mol
LogP7.13
Rot. Bonds16

About methyl 6-(tributylstannylmethyl)hept-6-enoate

methyl 6-(tributylstannylmethyl)hept-6-enoate (PubChem CID 14078440) has the molecular formula C21H42O2Sn and a molecular weight of 445.28 g/mol. Its IUPAC name is methyl 6-(tributylstannylmethyl)hept-6-enoate.

Molecular Properties

Compound Namemethyl 6-(tributylstannylmethyl)hept-6-enoate
PubChem CID14078440
Molecular FormulaC21H42O2Sn
Molecular Weight445.28 g/mol
Exact Mass446.22
IUPAC Namemethyl 6-(tributylstannylmethyl)hept-6-enoate
SMILESC=C(CCCCC(=O)OC)C[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C9H15O2.3C4H9.Sn/c1-8(2)6-4-5-7-9(10)11-3;3*1-3-4-2;/h1-2,4-7H2,3H3;3*1,3-4H2,2H3;
InChIKeyVEPAJKUUDADGDZ-UHFFFAOYSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tributyl(undec-10-enoyloxy)stannane
CID 16683279
10-Methylene-octadecanoic acid
CID 5312340
3-Methyl-3-butenyl eicosanoate
CID 56936017
3-Methyl-3-butenyl docosanoate
CID 56936018
Methyl 7-octenoate
CID 543921
3-Methyl-3-butenyl octadecanoate
CID 56936016
Methyl 10-methylene-9-oxooctadecanoate
CID 14582211
Methyl 9-methylene-8-oxoheptadecanoate
CID 14582212
Methyl 11-metyloctadec-11-enoate
CID 129724998
10-Octylundec-10-enoic acid, methyl ester
CID 593519
17-Octadecenoic acid, methyl ester
CID 10469874
methyl (E)-7-tributylstannylhept-6-enoate
CID 14922721

Frequently Asked Questions

What is the IUPAC name of methyl 6-(tributylstannylmethyl)hept-6-enoate?
The IUPAC name of methyl 6-(tributylstannylmethyl)hept-6-enoate (CID 14078440) is methyl 6-(tributylstannylmethyl)hept-6-enoate.
What is the SMILES notation for methyl 6-(tributylstannylmethyl)hept-6-enoate?
The canonical SMILES for methyl 6-(tributylstannylmethyl)hept-6-enoate is C=C(CCCCC(=O)OC)C[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of methyl 6-(tributylstannylmethyl)hept-6-enoate?
The InChIKey is VEPAJKUUDADGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O2.3C4H9.Sn/c1-8(2)6-4-5-7-9(10)11-3;3*1-3-4-2;/h1-2,4-7H2,3H3;3*1,3-4H2,2H3;.
What are the key properties of methyl 6-(tributylstannylmethyl)hept-6-enoate?
methyl 6-(tributylstannylmethyl)hept-6-enoate has a molecular weight of 445.28 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(tributylstannylmethyl)hept-6-enoate is sourced from PubChem (CID 14078440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).