[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C40H68O2 — CID 44575794

IUPAC[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C40H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-40(41)42-35-34-39(6)32-26-31-38(5)30-25-29-37(4)28-24-27-36(2)3/h8-9,11-12,14-15,17-18,20-21,34,36-38H,7,10,13,16,19,22-33,35H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,39-34+
InChIKeyYUWCQHLMAWBPEI-YOWCENDASA-N
MW580.98 g/mol
LogP12.84
Rot. Bonds27

About [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 44575794) has the molecular formula C40H68O2 and a molecular weight of 580.98 g/mol. Its IUPAC name is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID44575794
Molecular FormulaC40H68O2
Molecular Weight580.98 g/mol
Exact Mass580.52
IUPAC Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C40H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-40(41)42-35-34-39(6)32-26-31-38(5)30-25-29-37(4)28-24-27-36(2)3/h8-9,11-12,14-15,17-18,20-21,34,36-38H,7,10,13,16,19,22-33,35H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,39-34+
InChIKeyYUWCQHLMAWBPEI-YOWCENDASA-N
XLogP12.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 44575794) is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is YUWCQHLMAWBPEI-YOWCENDASA-N. The full InChI is InChI=1S/C40H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-40(41)42-35-34-39(6)32-26-31-38(5)30-25-29-37(4)28-24-27-36(2)3/h8-9,11-12,14-15,17-18,20-21,34,36-38H,7,10,13,16,19,22-33,35H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,39-34+.
What are the key properties of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 580.98 g/mol, XLogP of 12.84, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 44575794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).