[4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate

C20H28O3 — CID 122214979

IUPAC[4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate
SMILESC=C[C@](C)(CCC=C(C)C)[C@](C)(O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H28O3/c1-7-19(5,14-8-9-15(2)3)20(6,22)17-10-12-18(13-11-17)23-16(4)21/h7,9-13,22H,1,8,14H2,2-6H3/t19-,20-/m1/s1
InChIKeyHTDKAOFAUDFFBH-WOJBJXKFSA-N
MW316.44 g/mol
LogP4.76
Rot. Bonds7

About [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate

[4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate (PubChem CID 122214979) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate
PubChem CID122214979
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate
SMILESC=C[C@](C)(CCC=C(C)C)[C@](C)(O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H28O3/c1-7-19(5,14-8-9-15(2)3)20(6,22)17-10-12-18(13-11-17)23-16(4)21/h7,9-13,22H,1,8,14H2,2-6H3/t19-,20-/m1/s1
InChIKeyHTDKAOFAUDFFBH-WOJBJXKFSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile
CID 122214987
(2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol
CID 122214982
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
4-ethenyl-3-ethyl-4,8-dimethylnon-7-en-3-ol
CID 10966171
(2S)-6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
CID 46845040
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene
CID 46844454
[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate
CID 67748642

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate (CID 122214979) is [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate is C=C[C@](C)(CCC=C(C)C)[C@](C)(O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate?
The InChIKey is HTDKAOFAUDFFBH-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-19(5,14-8-9-15(2)3)20(6,22)17-10-12-18(13-11-17)23-16(4)21/h7,9-13,22H,1,8,14H2,2-6H3/t19-,20-/m1/s1.
What are the key properties of [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate?
[4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate has a molecular weight of 316.44 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate is sourced from PubChem (CID 122214979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).