3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole

C23H35N — CID 170210109

IUPAC3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole
SMILESC/C=C\C=C(/CC)CC1(CCC)CN=C(CC=C=C/C=C\CC)C1
InChIInChI=1S/C23H35N/c1-5-9-11-12-13-14-16-22-19-23(17-7-3,20-24-22)18-21(8-4)15-10-6-2/h6,9-12,14-15H,5,7-8,16-20H2,1-4H3/b10-6-,11-9-,21-15+
InChIKeyZGKXHQITLVCARF-ANVVTKTDSA-N
MW325.54 g/mol
LogP6.99
Rot. Bonds10

About 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole

3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole (PubChem CID 170210109) has the molecular formula C23H35N and a molecular weight of 325.54 g/mol. Its IUPAC name is 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole.

Molecular Properties

Compound Name3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole
PubChem CID170210109
Molecular FormulaC23H35N
Molecular Weight325.54 g/mol
Exact Mass325.28
IUPAC Name3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole
SMILESC/C=C\C=C(/CC)CC1(CCC)CN=C(CC=C=C/C=C\CC)C1
InChIInChI=1S/C23H35N/c1-5-9-11-12-13-14-16-22-19-23(17-7-3,20-24-22)18-21(8-4)15-10-6-2/h6,9-12,14-15H,5,7-8,16-20H2,1-4H3/b10-6-,11-9-,21-15+
InChIKeyZGKXHQITLVCARF-ANVVTKTDSA-N
XLogP6.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole?
The IUPAC name of 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole (CID 170210109) is 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole.
What is the SMILES notation for 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole?
The canonical SMILES for 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole is C/C=C\C=C(/CC)CC1(CCC)CN=C(CC=C=C/C=C\CC)C1.
What is the InChIKey of 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole?
The InChIKey is ZGKXHQITLVCARF-ANVVTKTDSA-N. The full InChI is InChI=1S/C23H35N/c1-5-9-11-12-13-14-16-22-19-23(17-7-3,20-24-22)18-21(8-4)15-10-6-2/h6,9-12,14-15H,5,7-8,16-20H2,1-4H3/b10-6-,11-9-,21-15+.
What are the key properties of 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole?
3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole has a molecular weight of 325.54 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole is sourced from PubChem (CID 170210109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).