2-methyloctatetraconta-2,4,6-triene

C49H94 — CID 165175383

IUPAC2-methyloctatetraconta-2,4,6-triene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC=CC=C(C)C
InChIInChI=1S/C49H94/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49(2)3/h44-48H,4-43H2,1-3H3
InChIKeyKJGWJCTVLGTOIZ-UHFFFAOYSA-N
MW683.29 g/mol
LogP18.69
Rot. Bonds42

About 2-methyloctatetraconta-2,4,6-triene

2-methyloctatetraconta-2,4,6-triene (PubChem CID 165175383) has the molecular formula C49H94 and a molecular weight of 683.29 g/mol. Its IUPAC name is 2-methyloctatetraconta-2,4,6-triene.

Molecular Properties

Compound Name2-methyloctatetraconta-2,4,6-triene
PubChem CID165175383
Molecular FormulaC49H94
Molecular Weight683.29 g/mol
Exact Mass682.74
IUPAC Name2-methyloctatetraconta-2,4,6-triene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC=CC=C(C)C
InChIInChI=1S/C49H94/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49(2)3/h44-48H,4-43H2,1-3H3
InChIKeyKJGWJCTVLGTOIZ-UHFFFAOYSA-N
XLogP18.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.29
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(22E)-heptatetraconta-22,24-diene
CID 56629131
(1E,3E,5E,7E,9E)-1-aminoicosa-1,3,5,7,9-pentaen-1-ol
CID 165388962
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(1E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 173206740
(1E,3E,5E)-pentadeca-1,3,5-trien-1-ol
CID 18352229
(1E,3E,5E,7Z,9Z,11E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 87558928
(1E,3E,5Z)-octadeca-1,3,5-trien-1-ol
CID 90419850
(1E)-octadeca-1,3,5-trien-1-ol
CID 175012248
(2E,4E,6E,8E,10E,12E)-2-methyltricosa-2,4,6,8,10,12-hexaenamide
CID 169003273
pentadeca-3,5,7-trien-2-one
CID 91106763
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913

Frequently Asked Questions

What is the IUPAC name of 2-methyloctatetraconta-2,4,6-triene?
The IUPAC name of 2-methyloctatetraconta-2,4,6-triene (CID 165175383) is 2-methyloctatetraconta-2,4,6-triene.
What is the SMILES notation for 2-methyloctatetraconta-2,4,6-triene?
The canonical SMILES for 2-methyloctatetraconta-2,4,6-triene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC=CC=C(C)C.
What is the InChIKey of 2-methyloctatetraconta-2,4,6-triene?
The InChIKey is KJGWJCTVLGTOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49(2)3/h44-48H,4-43H2,1-3H3.
What are the key properties of 2-methyloctatetraconta-2,4,6-triene?
2-methyloctatetraconta-2,4,6-triene has a molecular weight of 683.29 g/mol, XLogP of 18.69, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctatetraconta-2,4,6-triene is sourced from PubChem (CID 165175383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).