methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate

C26H40O2 — CID 22168238

IUPACmethyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H40O2/c1-21(2)12-8-13-22(3)14-9-15-23(4)16-10-17-24(5)18-11-19-25(6)20-26(27)28-7/h11-12,14,16,18-20H,8-10,13,15,17H2,1-7H3/b19-11+,22-14+,23-16+,24-18+,25-20+
InChIKeyROHHRLHGGPWCPN-PPCFVMJUSA-N
MW384.60 g/mol
LogP7.81
Rot. Bonds12

About methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate

methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate (PubChem CID 22168238) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate
PubChem CID22168238
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Namemethyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H40O2/c1-21(2)12-8-13-22(3)14-9-15-23(4)16-10-17-24(5)18-11-19-25(6)20-26(27)28-7/h11-12,14,16,18-20H,8-10,13,15,17H2,1-7H3/b19-11+,22-14+,23-16+,24-18+,25-20+
InChIKeyROHHRLHGGPWCPN-PPCFVMJUSA-N
XLogP7.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
CID 170653107
(10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 162342692
(2E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
CID 173398682
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate
CID 15285539
carbonic acid;3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaene
CID 173093653
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate
CID 139678003
(3E,5Z,7Z,9E)-6,10,14-trimethylpentadeca-3,5,7,9,13-pentaen-2-one
CID 134820096
1-O-methyl 20-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 100984914
(2E,4E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenenitrile
CID 14631544
(6E,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CID 21145326

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate?
The IUPAC name of methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate (CID 22168238) is methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate.
What is the SMILES notation for methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate?
The canonical SMILES for methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate is COC(=O)/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate?
The InChIKey is ROHHRLHGGPWCPN-PPCFVMJUSA-N. The full InChI is InChI=1S/C26H40O2/c1-21(2)12-8-13-22(3)14-9-15-23(4)16-10-17-24(5)18-11-19-25(6)20-26(27)28-7/h11-12,14,16,18-20H,8-10,13,15,17H2,1-7H3/b19-11+,22-14+,23-16+,24-18+,25-20+.
What are the key properties of methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate?
methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate has a molecular weight of 384.60 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate is sourced from PubChem (CID 22168238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).