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

C16H26O3 — CID 163013660

IUPACmethyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate
SMILESC=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/C(=O)OC
InChIInChI=1S/C16H26O3/c1-12(2)15(17)10-9-13(3)7-6-8-14(4)11-16(18)19-5/h7,11,15,17H,1,6,8-10H2,2-5H3/b13-7+,14-11+/t15-/m1/s1
InChIKeyXCDIUVKHQADBDV-GFIAIGKSSA-N
MW266.38 g/mol
LogP3.55
Rot. Bonds8

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

methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate (PubChem CID 163013660) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate
PubChem CID163013660
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate
SMILESC=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/C(=O)OC
InChIInChI=1S/C16H26O3/c1-12(2)15(17)10-9-13(3)7-6-8-14(4)11-16(18)19-5/h7,11,15,17H,1,6,8-10H2,2-5H3/b13-7+,14-11+/t15-/m1/s1
InChIKeyXCDIUVKHQADBDV-GFIAIGKSSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate?
The IUPAC name of methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate (CID 163013660) is methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate.
What is the SMILES notation for methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate?
The canonical SMILES for methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate is C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate?
The InChIKey is XCDIUVKHQADBDV-GFIAIGKSSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(2)15(17)10-9-13(3)7-6-8-14(4)11-16(18)19-5/h7,11,15,17H,1,6,8-10H2,2-5H3/b13-7+,14-11+/t15-/m1/s1.
What are the key properties of methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate?
methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate has a molecular weight of 266.38 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,10R)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate is sourced from PubChem (CID 163013660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).