2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane

C21H32 — CID 143813811

IUPAC2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane
SMILESC/C=C\C=C(CC)\C(=C/CC)C12CCCC1C1CCC2C1
InChIInChI=1S/C21H32/c1-4-7-10-16(6-3)19(9-5-2)21-14-8-11-20(21)17-12-13-18(21)15-17/h4,7,9-10,17-18,20H,5-6,8,11-15H2,1-3H3/b7-4-,16-10+,19-9+
InChIKeyHWBMTVYCSFTPNS-NTJCSLMQSA-N
MW284.49 g/mol
LogP6.45
Rot. Bonds5

About 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane

2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane (PubChem CID 143813811) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane
PubChem CID143813811
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane
SMILESC/C=C\C=C(CC)\C(=C/CC)C12CCCC1C1CCC2C1
InChIInChI=1S/C21H32/c1-4-7-10-16(6-3)19(9-5-2)21-14-8-11-20(21)17-12-13-18(21)15-17/h4,7,9-10,17-18,20H,5-6,8,11-15H2,1-3H3/b7-4-,16-10+,19-9+
InChIKeyHWBMTVYCSFTPNS-NTJCSLMQSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane?
The IUPAC name of 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane (CID 143813811) is 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane is C/C=C\C=C(CC)\C(=C/CC)C12CCCC1C1CCC2C1.
What is the InChIKey of 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane?
The InChIKey is HWBMTVYCSFTPNS-NTJCSLMQSA-N. The full InChI is InChI=1S/C21H32/c1-4-7-10-16(6-3)19(9-5-2)21-14-8-11-20(21)17-12-13-18(21)15-17/h4,7,9-10,17-18,20H,5-6,8,11-15H2,1-3H3/b7-4-,16-10+,19-9+.
What are the key properties of 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane?
2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane has a molecular weight of 284.49 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E,7Z)-5-ethylnona-3,5,7-trien-4-yl]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 143813811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).