methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate

C16H28O4 — CID 5469452

IUPACmethyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+
InChIKeyMBJDYYPZJXVUHJ-ZPLWXOMKSA-N
MW284.40 g/mol
LogP2.74
Rot. Bonds8

About methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate

methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate (PubChem CID 5469452) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
PubChem CID5469452
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+
InChIKeyMBJDYYPZJXVUHJ-ZPLWXOMKSA-N
XLogP2.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate (CID 5469452) is methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate is COC(=O)/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O.
What is the InChIKey of methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate?
The InChIKey is MBJDYYPZJXVUHJ-ZPLWXOMKSA-N. The full InChI is InChI=1S/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+.
What are the key properties of methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate?
methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate has a molecular weight of 284.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate is sourced from PubChem (CID 5469452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).