(5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne

C28H44 — CID 14544609

IUPAC(5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne
SMILESC#CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H44/c1-8-9-16-25(4)20-13-21-26(5)17-10-11-18-27(6)22-14-23-28(7)19-12-15-24(2)3/h1,15,17-18,20,23H,9-14,16,19,21-22H2,2-7H3/b25-20+,26-17+,27-18+,28-23+
InChIKeyKXVKTTDHPAHWSP-ONQTWPEOSA-N
MW380.66 g/mol
LogP9.27
Rot. Bonds14

About (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne

(5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne (PubChem CID 14544609) has the molecular formula C28H44 and a molecular weight of 380.66 g/mol. Its IUPAC name is (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne.

Molecular Properties

Compound Name(5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne
PubChem CID14544609
Molecular FormulaC28H44
Molecular Weight380.66 g/mol
Exact Mass380.34
IUPAC Name(5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne
SMILESC#CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H44/c1-8-9-16-25(4)20-13-21-26(5)17-10-11-18-27(6)22-14-23-28(7)19-12-15-24(2)3/h1,15,17-18,20,23H,9-14,16,19,21-22H2,2-7H3/b25-20+,26-17+,27-18+,28-23+
InChIKeyKXVKTTDHPAHWSP-ONQTWPEOSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne?
The IUPAC name of (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne (CID 14544609) is (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne.
What is the SMILES notation for (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne?
The canonical SMILES for (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne is C#CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne?
The InChIKey is KXVKTTDHPAHWSP-ONQTWPEOSA-N. The full InChI is InChI=1S/C28H44/c1-8-9-16-25(4)20-13-21-26(5)17-10-11-18-27(6)22-14-23-28(7)19-12-15-24(2)3/h1,15,17-18,20,23H,9-14,16,19,21-22H2,2-7H3/b25-20+,26-17+,27-18+,28-23+.
What are the key properties of (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne?
(5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne has a molecular weight of 380.66 g/mol, XLogP of 9.27, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,13E,17E)-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-1-yne is sourced from PubChem (CID 14544609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).