[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate

C17H24O3 — CID 102525258

IUPAC[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate
SMILESCC(C)=CCC[C@H](C)[C@@H](CO)OC(=O)c1ccccc1
InChIInChI=1S/C17H24O3/c1-13(2)8-7-9-14(3)16(12-18)20-17(19)15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3/t14-,16+/m0/s1
InChIKeyQRMZZDHUMFQKHO-GOEBONIOSA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds7

About [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate

[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate (PubChem CID 102525258) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate
PubChem CID102525258
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate
SMILESCC(C)=CCC[C@H](C)[C@@H](CO)OC(=O)c1ccccc1
InChIInChI=1S/C17H24O3/c1-13(2)8-7-9-14(3)16(12-18)20-17(19)15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3/t14-,16+/m0/s1
InChIKeyQRMZZDHUMFQKHO-GOEBONIOSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
CID 54381762
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555
benzoic acid;N,6-dimethylhept-5-en-2-amine
CID 138630133
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate
CID 10883457
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
methyl benzoate;2-methylpropan-1-ol
CID 69407319

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate?
The IUPAC name of [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate (CID 102525258) is [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate.
What is the SMILES notation for [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate?
The canonical SMILES for [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate is CC(C)=CCC[C@H](C)[C@@H](CO)OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate?
The InChIKey is QRMZZDHUMFQKHO-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24O3/c1-13(2)8-7-9-14(3)16(12-18)20-17(19)15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate?
[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate is sourced from PubChem (CID 102525258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).