[4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate

C19H26O5 — CID 101450261

IUPAC[4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](/C=C/CCCCCCO)OC(C)=O)cc1
InChIInChI=1S/C19H26O5/c1-15(21)23-18-12-10-17(11-13-18)19(24-16(2)22)9-7-5-3-4-6-8-14-20/h7,9-13,19-20H,3-6,8,14H2,1-2H3/b9-7+/t19-/m0/s1
InChIKeyDUAQHHKYPDQUFY-XSBJJCPUSA-N
MW334.41 g/mol
LogP3.72
Rot. Bonds10

About [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate

[4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate (PubChem CID 101450261) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate
PubChem CID101450261
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](/C=C/CCCCCCO)OC(C)=O)cc1
InChIInChI=1S/C19H26O5/c1-15(21)23-18-12-10-17(11-13-18)19(24-16(2)22)9-7-5-3-4-6-8-14-20/h7,9-13,19-20H,3-6,8,14H2,1-2H3/b9-7+/t19-/m0/s1
InChIKeyDUAQHHKYPDQUFY-XSBJJCPUSA-N
XLogP3.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate?
The IUPAC name of [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate (CID 101450261) is [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate is CC(=O)Oc1ccc([C@H](/C=C/CCCCCCO)OC(C)=O)cc1.
What is the InChIKey of [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate?
The InChIKey is DUAQHHKYPDQUFY-XSBJJCPUSA-N. The full InChI is InChI=1S/C19H26O5/c1-15(21)23-18-12-10-17(11-13-18)19(24-16(2)22)9-7-5-3-4-6-8-14-20/h7,9-13,19-20H,3-6,8,14H2,1-2H3/b9-7+/t19-/m0/s1.
What are the key properties of [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate?
[4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate has a molecular weight of 334.41 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E,1S)-1-acetyloxy-9-hydroxynon-2-enyl]phenyl] acetate is sourced from PubChem (CID 101450261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).