[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate

C33H58O2 — CID 174419764

IUPAC[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C33H58O2/c1-8-9-10-11-12-13-14-15-16-17-24-33(34)35-32(27-31(7)23-19-21-29(4)5)26-25-30(6)22-18-20-28(2)3/h20-21,25,27,32H,8-19,22-24,26H2,1-7H3/b30-25+,31-27+
InChIKeyHBFKMZFKKLEVPY-UBVNZDICSA-N
MW486.83 g/mol
LogP10.98
Rot. Bonds21

About [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate

[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate (PubChem CID 174419764) has the molecular formula C33H58O2 and a molecular weight of 486.83 g/mol. Its IUPAC name is [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate.

Molecular Properties

Compound Name[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
PubChem CID174419764
Molecular FormulaC33H58O2
Molecular Weight486.83 g/mol
Exact Mass486.44
IUPAC Name[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C33H58O2/c1-8-9-10-11-12-13-14-15-16-17-24-33(34)35-32(27-31(7)23-19-21-29(4)5)26-25-30(6)22-18-20-28(2)3/h20-21,25,27,32H,8-19,22-24,26H2,1-7H3/b30-25+,31-27+
InChIKeyHBFKMZFKKLEVPY-UBVNZDICSA-N
XLogP10.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 510.98
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'}

Analyze [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate with MolForge

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Related Compounds

bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate
CID 87993813
2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl butanoate
CID 91575554
[9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate
CID 57276463
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate
CID 87586510
(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate
CID 46913634
3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid
CID 177068347
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
(6E)-8-methoxy-2,6-dimethyldocosa-2,6-diene
CID 176571098
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518

Frequently Asked Questions

What is the IUPAC name of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate?
The IUPAC name of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate (CID 174419764) is [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate.
What is the SMILES notation for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate?
The canonical SMILES for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate is CCCCCCCCCCCCC(=O)OC(/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate?
The InChIKey is HBFKMZFKKLEVPY-UBVNZDICSA-N. The full InChI is InChI=1S/C33H58O2/c1-8-9-10-11-12-13-14-15-16-17-24-33(34)35-32(27-31(7)23-19-21-29(4)5)26-25-30(6)22-18-20-28(2)3/h20-21,25,27,32H,8-19,22-24,26H2,1-7H3/b30-25+,31-27+.
What are the key properties of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate?
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate has a molecular weight of 486.83 g/mol, XLogP of 10.98, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate is sourced from PubChem (CID 174419764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).