ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol

C23H39NO — CID 145011593

IUPACethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol
SMILESC=C/C=C(\C=C/C)C(O)(/C(C=C)=C/C=C\C)C1CCCN1.CC.CC
InChIInChI=1S/C19H27NO.2C2H6/c1-5-9-13-16(8-4)19(21,18-14-10-15-20-18)17(11-6-2)12-7-3;2*1-2/h5-9,11-13,18,20-21H,2,4,10,14-15H2,1,3H3;2*1-2H3/b9-5-,12-7-,16-13+,17-11+;;
InChIKeyOPHFUQSBZZHUAJ-KWAMFTGBSA-N
MW345.57 g/mol
LogP5.90
Rot. Bonds7

About ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol

ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol (PubChem CID 145011593) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol.

Molecular Properties

Compound Nameethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol
PubChem CID145011593
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Nameethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol
SMILESC=C/C=C(\C=C/C)C(O)(/C(C=C)=C/C=C\C)C1CCCN1.CC.CC
InChIInChI=1S/C19H27NO.2C2H6/c1-5-9-13-16(8-4)19(21,18-14-10-15-20-18)17(11-6-2)12-7-3;2*1-2/h5-9,11-13,18,20-21H,2,4,10,14-15H2,1,3H3;2*1-2H3/b9-5-,12-7-,16-13+,17-11+;;
InChIKeyOPHFUQSBZZHUAJ-KWAMFTGBSA-N
XLogP5.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol?
The IUPAC name of ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol (CID 145011593) is ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol.
What is the SMILES notation for ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol?
The canonical SMILES for ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol is C=C/C=C(\C=C/C)C(O)(/C(C=C)=C/C=C\C)C1CCCN1.CC.CC.
What is the InChIKey of ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol?
The InChIKey is OPHFUQSBZZHUAJ-KWAMFTGBSA-N. The full InChI is InChI=1S/C19H27NO.2C2H6/c1-5-9-13-16(8-4)19(21,18-14-10-15-20-18)17(11-6-2)12-7-3;2*1-2/h5-9,11-13,18,20-21H,2,4,10,14-15H2,1,3H3;2*1-2H3/b9-5-,12-7-,16-13+,17-11+;;.
What are the key properties of ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol?
ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol has a molecular weight of 345.57 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5-pyrrolidin-2-yldeca-1,3,6,8-tetraen-5-ol is sourced from PubChem (CID 145011593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).