(2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid

C18H34O2Sn — CID 11050736

IUPAC(2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid
SMILESCCCC[Sn](/C=C/C(C)=C\C(=O)O)(CCCC)CCCC
InChIInChI=1S/C6H7O2.3C4H9.Sn/c1-3-5(2)4-6(7)8;3*1-3-4-2;/h1,3-4H,2H3,(H,7,8);3*1,3-4H2,2H3;/b3-1?,5-4-;;;;
InChIKeyRPJBVRDHBNOPDW-DLFIUFGGSA-N
MW401.18 g/mol
LogP5.96
Rot. Bonds12

About (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid

(2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid (PubChem CID 11050736) has the molecular formula C18H34O2Sn and a molecular weight of 401.18 g/mol. Its IUPAC name is (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid
PubChem CID11050736
Molecular FormulaC18H34O2Sn
Molecular Weight401.18 g/mol
Exact Mass402.16
IUPAC Name(2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid
SMILESCCCC[Sn](/C=C/C(C)=C\C(=O)O)(CCCC)CCCC
InChIInChI=1S/C6H7O2.3C4H9.Sn/c1-3-5(2)4-6(7)8;3*1-3-4-2;/h1,3-4H,2H3,(H,7,8);3*1,3-4H2,2H3;/b3-1?,5-4-;;;;
InChIKeyRPJBVRDHBNOPDW-DLFIUFGGSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.18
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[(Z)-2-tributylstannylethenyl]stannane
CID 12858946
(E)-N,N-dimethyl-3-tributylstannylprop-2-enamide
CID 19785799
(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
(E)-4-tributylstannylbut-3-enoic acid
CID 11767530
(Z)-but-2-enedioic acid;dibutyl(dichloro)stannane
CID 162328803
(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid
CID 11056828
[(E)-4-tributylstannylbut-3-en-2-yl] acetate
CID 14112699
2,5-bis(tributylstannyl)pent-4-enoic acid
CID 173392847
(E)-1-[tert-butyl(dimethyl)silyl]oxy-4-tributylstannylbut-3-en-2-one
CID 11488700
(Z)-2-iodo-3-tributylstannylprop-2-enoic acid
CID 139263815
tributyl-[(1E)-4-methylpenta-1,4-dienyl]stannane
CID 11257245

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid (CID 11050736) is (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid is CCCC[Sn](/C=C/C(C)=C\C(=O)O)(CCCC)CCCC.
What is the InChIKey of (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid?
The InChIKey is RPJBVRDHBNOPDW-DLFIUFGGSA-N. The full InChI is InChI=1S/C6H7O2.3C4H9.Sn/c1-3-5(2)4-6(7)8;3*1-3-4-2;/h1,3-4H,2H3,(H,7,8);3*1,3-4H2,2H3;/b3-1?,5-4-;;;;.
What are the key properties of (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid?
(2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid has a molecular weight of 401.18 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid is sourced from PubChem (CID 11050736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).