[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate

C19H28O4 — CID 134231777

IUPAC[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC[C@@H](C)CCC=C(C)C)ccc1O
InChIInChI=1S/C19H28O4/c1-14(2)6-5-7-15(3)10-11-23-19(21)13-16-8-9-17(20)18(12-16)22-4/h6,8-9,12,15,20H,5,7,10-11,13H2,1-4H3/t15-/m0/s1
InChIKeyIDFVZPOHFYVQHW-HNNXBMFYSA-N
MW320.43 g/mol
LogP4.26
Rot. Bonds9

About [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate

[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate (PubChem CID 134231777) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate
PubChem CID134231777
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC[C@@H](C)CCC=C(C)C)ccc1O
InChIInChI=1S/C19H28O4/c1-14(2)6-5-7-15(3)10-11-23-19(21)13-16-8-9-17(20)18(12-16)22-4/h6,8-9,12,15,20H,5,7,10-11,13H2,1-4H3/t15-/m0/s1
InChIKeyIDFVZPOHFYVQHW-HNNXBMFYSA-N
XLogP4.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate with MolForge

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Related Compounds

5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate
CID 175964709
methoxymethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 121224875
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
2-phenoxyethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 134231770
[(Z,3Z)-3-ethylidenehex-4-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 167362080
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5,10-dimethylundec-9-en-3-one
CID 143334764
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6,10-dimethylundec-8-en-2-one
CID 91373541
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate (CID 134231777) is [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate is COc1cc(CC(=O)OCC[C@@H](C)CCC=C(C)C)ccc1O.
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate?
The InChIKey is IDFVZPOHFYVQHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28O4/c1-14(2)6-5-7-15(3)10-11-23-19(21)13-16-8-9-17(20)18(12-16)22-4/h6,8-9,12,15,20H,5,7,10-11,13H2,1-4H3/t15-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate?
[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate has a molecular weight of 320.43 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate is sourced from PubChem (CID 134231777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).