(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate

C16H29O3- — CID 59229241

IUPAC(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
SMILESCC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)[O-]
InChIInChI=1S/C16H30O3/c1-5-8-13(2)9-6-11-16(4,19)12-7-10-14(3)15(17)18/h8,14,19H,5-7,9-12H2,1-4H3,(H,17,18)/p-1/b13-8+
InChIKeyKRVMWWIJAGGGAD-MDWZMJQESA-M
MW269.40 g/mol
LogP2.82
Rot. Bonds10

About (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate

(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate (PubChem CID 59229241) has the molecular formula C16H29O3- and a molecular weight of 269.40 g/mol. Its IUPAC name is (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate.

Molecular Properties

Compound Name(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
PubChem CID59229241
Molecular FormulaC16H29O3-
Molecular Weight269.40 g/mol
Exact Mass269.21
IUPAC Name(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
SMILESCC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)[O-]
InChIInChI=1S/C16H30O3/c1-5-8-13(2)9-6-11-16(4,19)12-7-10-14(3)15(17)18/h8,14,19H,5-7,9-12H2,1-4H3,(H,17,18)/p-1/b13-8+
InChIKeyKRVMWWIJAGGGAD-MDWZMJQESA-M
XLogP2.82
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate?
The IUPAC name of (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate (CID 59229241) is (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate.
What is the SMILES notation for (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate?
The canonical SMILES for (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate is CC/C=C(\C)CCCC(C)(O)CCCC(C)C(=O)[O-].
What is the InChIKey of (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate?
The InChIKey is KRVMWWIJAGGGAD-MDWZMJQESA-M. The full InChI is InChI=1S/C16H30O3/c1-5-8-13(2)9-6-11-16(4,19)12-7-10-14(3)15(17)18/h8,14,19H,5-7,9-12H2,1-4H3,(H,17,18)/p-1/b13-8+.
What are the key properties of (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate?
(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate has a molecular weight of 269.40 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate is sourced from PubChem (CID 59229241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).