[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate

C17H28O4 — CID 25180127

IUPAC[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate
SMILESC=CC(C)(O)C/C=C/C(C)(O)CCC(OC(C)=O)C(=C)C
InChIInChI=1S/C17H28O4/c1-7-16(5,19)10-8-11-17(6,20)12-9-15(13(2)3)21-14(4)18/h7-8,11,15,19-20H,1-2,9-10,12H2,3-6H3/b11-8+
InChIKeyVUYGYGVRRRWIRQ-DHZHZOJOSA-N
MW296.41 g/mol
LogP2.91
Rot. Bonds9

About [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate

[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate (PubChem CID 25180127) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate.

Molecular Properties

Compound Name[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate
PubChem CID25180127
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate
SMILESC=CC(C)(O)C/C=C/C(C)(O)CCC(OC(C)=O)C(=C)C
InChIInChI=1S/C17H28O4/c1-7-16(5,19)10-8-11-17(6,20)12-9-15(13(2)3)21-14(4)18/h7-8,11,15,19-20H,1-2,9-10,12H2,3-6H3/b11-8+
InChIKeyVUYGYGVRRRWIRQ-DHZHZOJOSA-N
XLogP2.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate?
The IUPAC name of [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate (CID 25180127) is [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate.
What is the SMILES notation for [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate?
The canonical SMILES for [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate is C=CC(C)(O)C/C=C/C(C)(O)CCC(OC(C)=O)C(=C)C.
What is the InChIKey of [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate?
The InChIKey is VUYGYGVRRRWIRQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-16(5,19)10-8-11-17(6,20)12-9-15(13(2)3)21-14(4)18/h7-8,11,15,19-20H,1-2,9-10,12H2,3-6H3/b11-8+.
What are the key properties of [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate?
[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate is sourced from PubChem (CID 25180127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).