(1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene

C53H85IS2 — CID 143374346

IUPAC(1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene
SMILESC/C=C(C)\C(CC)=C(\C)CC.C=CCC1CCC2=CCCC(C(=C=C(C)CCC/C(=C\S)C/C=C\C)C(CCC)=C(CC)CC)CS/C(C)=C/1C2.C=CCCI
InChIInChI=1S/C38H58S2.C11H20.C4H7I/c1-8-13-19-32(27-39)21-14-18-29(6)25-38(36(17-10-3)33(11-4)12-5)35-22-15-20-31-23-24-34(16-9-2)37(26-31)30(7)40-28-35;1-6-9(4)11(8-3)10(5)7-2;1-2-3-4-5/h8-9,13,20,27,34-35,39H,2,10-12,14-19,21-24,26,28H2,1,3-7H3;6H,7-8H2,1-5H3;2H,1,3-4H2/b13-8-,31-20?,32-27-,37-30+;9-6-,11-10-;
InChIKeyPBNYSDBCZVTIJD-LVXIRYGJSA-N
MW913.30 g/mol
LogP19.13
Rot. Bonds19

About (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene

(1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene (PubChem CID 143374346) has the molecular formula C53H85IS2 and a molecular weight of 913.30 g/mol. Its IUPAC name is (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene.

Molecular Properties

Compound Name(1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene
PubChem CID143374346
Molecular FormulaC53H85IS2
Molecular Weight913.30 g/mol
Exact Mass912.51
IUPAC Name(1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene
SMILESC/C=C(C)\C(CC)=C(\C)CC.C=CCC1CCC2=CCCC(C(=C=C(C)CCC/C(=C\S)C/C=C\C)C(CCC)=C(CC)CC)CS/C(C)=C/1C2.C=CCCI
InChIInChI=1S/C38H58S2.C11H20.C4H7I/c1-8-13-19-32(27-39)21-14-18-29(6)25-38(36(17-10-3)33(11-4)12-5)35-22-15-20-31-23-24-34(16-9-2)37(26-31)30(7)40-28-35;1-6-9(4)11(8-3)10(5)7-2;1-2-3-4-5/h8-9,13,20,27,34-35,39H,2,10-12,14-19,21-24,26,28H2,1,3-7H3;6H,7-8H2,1-5H3;2H,1,3-4H2/b13-8-,31-20?,32-27-,37-30+;9-6-,11-10-;
InChIKeyPBNYSDBCZVTIJD-LVXIRYGJSA-N
XLogP19.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.30
LogP ≤ 519.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene?
The IUPAC name of (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene (CID 143374346) is (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene.
What is the SMILES notation for (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene?
The canonical SMILES for (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene is C/C=C(C)\C(CC)=C(\C)CC.C=CCC1CCC2=CCCC(C(=C=C(C)CCC/C(=C\S)C/C=C\C)C(CCC)=C(CC)CC)CS/C(C)=C/1C2.C=CCCI.
What is the InChIKey of (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene?
The InChIKey is PBNYSDBCZVTIJD-LVXIRYGJSA-N. The full InChI is InChI=1S/C38H58S2.C11H20.C4H7I/c1-8-13-19-32(27-39)21-14-18-29(6)25-38(36(17-10-3)33(11-4)12-5)35-22-15-20-31-23-24-34(16-9-2)37(26-31)30(7)40-28-35;1-6-9(4)11(8-3)10(5)7-2;1-2-3-4-5/h8-9,13,20,27,34-35,39H,2,10-12,14-19,21-24,26,28H2,1,3-7H3;6H,7-8H2,1-5H3;2H,1,3-4H2/b13-8-,31-20?,32-27-,37-30+;9-6-,11-10-;.
What are the key properties of (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene?
(1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene has a molecular weight of 913.30 g/mol, XLogP of 19.13, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(Z)-but-2-enyl]-10-ethyl-6-methyl-8-[(1E)-2-methyl-12-prop-2-enyl-3-thiabicyclo[7.3.1]trideca-1,8-dien-5-yl]-9-propyldodeca-1,6,7,9-tetraene-1-thiol;(2Z,4Z)-4-ethyl-3,5-dimethylhepta-2,4-diene;4-iodobut-1-ene is sourced from PubChem (CID 143374346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).