7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene

C32H56S2 — CID 141004044

IUPAC7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene
SMILESC=CC(CCCSCCC)(C(=CCCC)CCCSCC)C(C=CC)(C=CCC)C=CCCC
InChIInChI=1S/C32H56S2/c1-8-15-18-25-31(23-11-4,24-17-10-3)32(13-6,26-20-29-34-27-12-5)30(21-16-9-2)22-19-28-33-14-7/h11,13,17-18,21,23-25H,6,8-10,12,14-16,19-20,22,26-29H2,1-5,7H3
InChIKeyQPWDAFQTBRYLEZ-UHFFFAOYSA-N
MW504.93 g/mol
LogP11.23
Rot. Bonds22

About 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene

7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene (PubChem CID 141004044) has the molecular formula C32H56S2 and a molecular weight of 504.93 g/mol. Its IUPAC name is 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene.

Molecular Properties

Compound Name7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene
PubChem CID141004044
Molecular FormulaC32H56S2
Molecular Weight504.93 g/mol
Exact Mass504.38
IUPAC Name7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene
SMILESC=CC(CCCSCCC)(C(=CCCC)CCCSCC)C(C=CC)(C=CCC)C=CCCC
InChIInChI=1S/C32H56S2/c1-8-15-18-25-31(23-11-4,24-17-10-3)32(13-6,26-20-29-34-27-12-5)30(21-16-9-2)22-19-28-33-14-7/h11,13,17-18,21,23-25H,6,8-10,12,14-16,19-20,22,26-29H2,1-5,7H3
InChIKeyQPWDAFQTBRYLEZ-UHFFFAOYSA-N
XLogP11.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 511.23
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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Frequently Asked Questions

What is the IUPAC name of 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene?
The IUPAC name of 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene (CID 141004044) is 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene.
What is the SMILES notation for 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene?
The canonical SMILES for 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene is C=CC(CCCSCCC)(C(=CCCC)CCCSCC)C(C=CC)(C=CCC)C=CCCC.
What is the InChIKey of 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene?
The InChIKey is QPWDAFQTBRYLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56S2/c1-8-15-18-25-31(23-11-4,24-17-10-3)32(13-6,26-20-29-34-27-12-5)30(21-16-9-2)22-19-28-33-14-7/h11,13,17-18,21,23-25H,6,8-10,12,14-16,19-20,22,26-29H2,1-5,7H3.
What are the key properties of 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene?
7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene has a molecular weight of 504.93 g/mol, XLogP of 11.23, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-enyl-6-ethenyl-5-(3-ethylsulfanylpropyl)-7-prop-1-enyl-6-(3-propylsulfanylpropyl)dodeca-4,8-diene is sourced from PubChem (CID 141004044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).