[(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate

C17H30O3 — CID 23249480

IUPAC[(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate
SMILESCCCCC[C@@H](O)/C=C\C=C\C[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C17H30O3/c1-5-6-8-11-16(19)12-9-7-10-13-17(14(2)3)20-15(4)18/h7,9-10,12,14,16-17,19H,5-6,8,11,13H2,1-4H3/b10-7+,12-9-/t16-,17-/m1/s1
InChIKeyRVEVFRGVTMKYSR-DAOVMUMSSA-N
MW282.42 g/mol
LogP4.02
Rot. Bonds10

About [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate

[(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate (PubChem CID 23249480) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate
PubChem CID23249480
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate
SMILESCCCCC[C@@H](O)/C=C\C=C\C[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C17H30O3/c1-5-6-8-11-16(19)12-9-7-10-13-17(14(2)3)20-15(4)18/h7,9-10,12,14,16-17,19H,5-6,8,11,13H2,1-4H3/b10-7+,12-9-/t16-,17-/m1/s1
InChIKeyRVEVFRGVTMKYSR-DAOVMUMSSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate?
The IUPAC name of [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate (CID 23249480) is [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate.
What is the SMILES notation for [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate?
The canonical SMILES for [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate is CCCCC[C@@H](O)/C=C\C=C\C[C@@H](OC(C)=O)C(C)C.
What is the InChIKey of [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate?
The InChIKey is RVEVFRGVTMKYSR-DAOVMUMSSA-N. The full InChI is InChI=1S/C17H30O3/c1-5-6-8-11-16(19)12-9-7-10-13-17(14(2)3)20-15(4)18/h7,9-10,12,14,16-17,19H,5-6,8,11,13H2,1-4H3/b10-7+,12-9-/t16-,17-/m1/s1.
What are the key properties of [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate?
[(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate has a molecular weight of 282.42 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate is sourced from PubChem (CID 23249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).