[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate

C16H22O3 — CID 15942144

IUPAC[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
SMILESC=C[C@@H](C)[C@H](CCOCc1ccccc1)OC(C)=O
InChIInChI=1S/C16H22O3/c1-4-13(2)16(19-14(3)17)10-11-18-12-15-8-6-5-7-9-15/h4-9,13,16H,1,10-12H2,2-3H3/t13-,16+/m1/s1
InChIKeyRPPCQFBNYURSTR-CJNGLKHVSA-N
MW262.35 g/mol
LogP3.35
Rot. Bonds8

About [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate

[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate (PubChem CID 15942144) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
PubChem CID15942144
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
SMILESC=C[C@@H](C)[C@H](CCOCc1ccccc1)OC(C)=O
InChIInChI=1S/C16H22O3/c1-4-13(2)16(19-14(3)17)10-11-18-12-15-8-6-5-7-9-15/h4-9,13,16H,1,10-12H2,2-3H3/t13-,16+/m1/s1
InChIKeyRPPCQFBNYURSTR-CJNGLKHVSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
[(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate
CID 50915848
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
CID 102437861
3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate (CID 15942144) is [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate is C=C[C@@H](C)[C@H](CCOCc1ccccc1)OC(C)=O.
What is the InChIKey of [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate?
The InChIKey is RPPCQFBNYURSTR-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-13(2)16(19-14(3)17)10-11-18-12-15-8-6-5-7-9-15/h4-9,13,16H,1,10-12H2,2-3H3/t13-,16+/m1/s1.
What are the key properties of [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate?
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate has a molecular weight of 262.35 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate is sourced from PubChem (CID 15942144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).