methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate

C16H26O3 — CID 5469451

IUPACmethyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C(\C)CC(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H26O3/c1-12(2)7-6-8-13(3)9-15(17)10-14(4)11-16(18)19-5/h7,9,11,15,17H,6,8,10H2,1-5H3/b13-9+,14-11+
InChIKeyWNWGVZFTVATBCH-IJFRVEDASA-N
MW266.38 g/mol
LogP3.55
Rot. Bonds7

About methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate

methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 5469451) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID5469451
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C(\C)CC(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H26O3/c1-12(2)7-6-8-13(3)9-15(17)10-14(4)11-16(18)19-5/h7,9,11,15,17H,6,8,10H2,1-5H3/b13-9+,14-11+
InChIKeyWNWGVZFTVATBCH-IJFRVEDASA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 5469451) is methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate is COC(=O)/C=C(\C)CC(O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is WNWGVZFTVATBCH-IJFRVEDASA-N. The full InChI is InChI=1S/C16H26O3/c1-12(2)7-6-8-13(3)9-15(17)10-14(4)11-16(18)19-5/h7,9,11,15,17H,6,8,10H2,1-5H3/b13-9+,14-11+.
What are the key properties of methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate?
methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 266.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 5469451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).