ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane

C27H52O — CID 142260211

IUPACethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane
SMILESC=C/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCC.CC
InChIInChI=1S/C25H46O.C2H6/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(22-6-3)23-8-5-2;1-2/h6,8,22-23H,3-5,7,9-21,24H2,1-2H3;1-2H3/b23-8-,25-22+;
InChIKeyPZTKAQUKRUGKLW-CUYUXADTSA-N
MW392.71 g/mol
LogP9.94
Rot. Bonds20

About ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane

ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane (PubChem CID 142260211) has the molecular formula C27H52O and a molecular weight of 392.71 g/mol. Its IUPAC name is ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane.

Molecular Properties

Compound Nameethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane
PubChem CID142260211
Molecular FormulaC27H52O
Molecular Weight392.71 g/mol
Exact Mass392.40
IUPAC Nameethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane
SMILESC=C/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCC.CC
InChIInChI=1S/C25H46O.C2H6/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(22-6-3)23-8-5-2;1-2/h6,8,22-23H,3-5,7,9-21,24H2,1-2H3;1-2H3/b23-8-,25-22+;
InChIKeyPZTKAQUKRUGKLW-CUYUXADTSA-N
XLogP9.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane?
The IUPAC name of ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane (CID 142260211) is ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane.
What is the SMILES notation for ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane?
The canonical SMILES for ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane is C=C/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCC.CC.
What is the InChIKey of ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane?
The InChIKey is PZTKAQUKRUGKLW-CUYUXADTSA-N. The full InChI is InChI=1S/C25H46O.C2H6/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(22-6-3)23-8-5-2;1-2/h6,8,22-23H,3-5,7,9-21,24H2,1-2H3;1-2H3/b23-8-,25-22+;.
What are the key properties of ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane?
ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane has a molecular weight of 392.71 g/mol, XLogP of 9.94, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane is sourced from PubChem (CID 142260211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).