[(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate

C21H32O3 — CID 170617474

IUPAC[(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate
SMILESCC/C=C\CCCCCOC(=O)C(Cc1ccc(O)cc1)C(C)C
InChIInChI=1S/C21H32O3/c1-4-5-6-7-8-9-10-15-24-21(23)20(17(2)3)16-18-11-13-19(22)14-12-18/h5-6,11-14,17,20,22H,4,7-10,15-16H2,1-3H3/b6-5-
InChIKeyKYXWAEHASBSHAI-WAYWQWQTSA-N
MW332.48 g/mol
LogP5.28
Rot. Bonds11

About [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate

[(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate (PubChem CID 170617474) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate
PubChem CID170617474
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate
SMILESCC/C=C\CCCCCOC(=O)C(Cc1ccc(O)cc1)C(C)C
InChIInChI=1S/C21H32O3/c1-4-5-6-7-8-9-10-15-24-21(23)20(17(2)3)16-18-11-13-19(22)14-12-18/h5-6,11-14,17,20,22H,4,7-10,15-16H2,1-3H3/b6-5-
InChIKeyKYXWAEHASBSHAI-WAYWQWQTSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
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

[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 170530456
[(E)-hept-4-enyl] 4-hydroxybenzoate
CID 101322234
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
[(Z)-tridec-10-enyl] acetate
CID 13086957
hexyl (2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoate
CID 141493620
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
[(Z)-oct-5-enyl] 2-hydroxybutanoate
CID 71455451
2-butoxyethyl 2-benzyl-3-methylbutanoate
CID 169153476
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate?
The IUPAC name of [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate (CID 170617474) is [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate is CC/C=C\CCCCCOC(=O)C(Cc1ccc(O)cc1)C(C)C.
What is the InChIKey of [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate?
The InChIKey is KYXWAEHASBSHAI-WAYWQWQTSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-5-6-7-8-9-10-15-24-21(23)20(17(2)3)16-18-11-13-19(22)14-12-18/h5-6,11-14,17,20,22H,4,7-10,15-16H2,1-3H3/b6-5-.
What are the key properties of [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate?
[(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate has a molecular weight of 332.48 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 170617474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).