2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole

C35H55N — CID 142919779

IUPAC2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole
SMILESC=C/C(=C\C=C(\C)CC)CCC1=NC(/C(=C/C(C(=C)CC(CC)CCCC)=C(C)C)CCCC)=CC1
InChIInChI=1S/C35H55N/c1-10-15-17-31(14-5)25-29(9)34(27(6)7)26-32(18-16-11-2)35-24-23-33(36-35)22-21-30(13-4)20-19-28(8)12-3/h13,19-20,24,26,31H,4,9-12,14-18,21-23,25H2,1-3,5-8H3/b28-19-,30-20+,32-26+
InChIKeyQFAVCWPYHSBNJG-MDNIUFAESA-N
MW489.83 g/mol
LogP11.58
Rot. Bonds18

About 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole

2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole (PubChem CID 142919779) has the molecular formula C35H55N and a molecular weight of 489.83 g/mol. Its IUPAC name is 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole.

Molecular Properties

Compound Name2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole
PubChem CID142919779
Molecular FormulaC35H55N
Molecular Weight489.83 g/mol
Exact Mass489.43
IUPAC Name2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole
SMILESC=C/C(=C\C=C(\C)CC)CCC1=NC(/C(=C/C(C(=C)CC(CC)CCCC)=C(C)C)CCCC)=CC1
InChIInChI=1S/C35H55N/c1-10-15-17-31(14-5)25-29(9)34(27(6)7)26-32(18-16-11-2)35-24-23-33(36-35)22-21-30(13-4)20-19-28(8)12-3/h13,19-20,24,26,31H,4,9-12,14-18,21-23,25H2,1-3,5-8H3/b28-19-,30-20+,32-26+
InChIKeyQFAVCWPYHSBNJG-MDNIUFAESA-N
XLogP11.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.83
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(1,1-difluoroethyl)-N-(2,4-dimethylpenta-1,3-dien-3-yl)hepta-3,5-dien-2-imine;2-methyl-5-propyloctane
CID 144037319
4,5,9,10,14,15,19,20-Octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
CID 58654979
2-Decan-2-ylporphyrin
CID 68760089
(4Z,5E)-4-[(2,4-dimethylcyclobutyl)methylidene]-2,3-dimethyl-5-propylidene-3H-pyrrole
CID 89102170
2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine
CID 89431640
3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine
CID 90738048
4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine
CID 118198532
5,15-Bis(2-ethylpentyl)porphyrin
CID 118645954
4-Hepta-2,4-dien-4-yl-2-hept-1-en-2-yl-6-pent-4-enyl-3,4-dihydropyridine
CID 123287010
4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine
CID 123388806
4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole
CID 123514591
2,2-Diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium
CID 123737759

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole?
The IUPAC name of 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole (CID 142919779) is 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole.
What is the SMILES notation for 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole?
The canonical SMILES for 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole is C=C/C(=C\C=C(\C)CC)CCC1=NC(/C(=C/C(C(=C)CC(CC)CCCC)=C(C)C)CCCC)=CC1.
What is the InChIKey of 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole?
The InChIKey is QFAVCWPYHSBNJG-MDNIUFAESA-N. The full InChI is InChI=1S/C35H55N/c1-10-15-17-31(14-5)25-29(9)34(27(6)7)26-32(18-16-11-2)35-24-23-33(36-35)22-21-30(13-4)20-19-28(8)12-3/h13,19-20,24,26,31H,4,9-12,14-18,21-23,25H2,1-3,5-8H3/b28-19-,30-20+,32-26+.
What are the key properties of 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole?
2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole has a molecular weight of 489.83 g/mol, XLogP of 11.58, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole is sourced from PubChem (CID 142919779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).