methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate

C21H34O2 — CID 5323525

IUPACmethyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate
SMILESC=C(CC/C=C/C=C/CC(C)C)C[C@@H](C)C/C(C)=C/C(=O)OC
InChIInChI=1S/C21H34O2/c1-17(2)12-10-8-7-9-11-13-18(3)14-19(4)15-20(5)16-21(22)23-6/h7-10,16-17,19H,3,11-15H2,1-2,4-6H3/b9-7+,10-8+,20-16+/t19-/m1/s1
InChIKeyIHHOSMKJYXHFAB-VLCGKGKVSA-N
MW318.50 g/mol
LogP6.02
Rot. Bonds11

About methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate

methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate (PubChem CID 5323525) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate.

Molecular Properties

Compound Namemethyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate
PubChem CID5323525
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate
SMILESC=C(CC/C=C/C=C/CC(C)C)C[C@@H](C)C/C(C)=C/C(=O)OC
InChIInChI=1S/C21H34O2/c1-17(2)12-10-8-7-9-11-13-18(3)14-19(4)15-20(5)16-21(22)23-6/h7-10,16-17,19H,3,11-15H2,1-2,4-6H3/b9-7+,10-8+,20-16+/t19-/m1/s1
InChIKeyIHHOSMKJYXHFAB-VLCGKGKVSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.02
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate?
The IUPAC name of methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate (CID 5323525) is methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate.
What is the SMILES notation for methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate?
The canonical SMILES for methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate is C=C(CC/C=C/C=C/CC(C)C)C[C@@H](C)C/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate?
The InChIKey is IHHOSMKJYXHFAB-VLCGKGKVSA-N. The full InChI is InChI=1S/C21H34O2/c1-17(2)12-10-8-7-9-11-13-18(3)14-19(4)15-20(5)16-21(22)23-6/h7-10,16-17,19H,3,11-15H2,1-2,4-6H3/b9-7+,10-8+,20-16+/t19-/m1/s1.
What are the key properties of methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate?
methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate has a molecular weight of 318.50 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R,10E,12E)-3,5,15-trimethyl-7-methylidenehexadeca-2,10,12-trienoate is sourced from PubChem (CID 5323525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).