methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate

C24H42O6 — CID 46210270

IUPACmethyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate
SMILESCCCCCCC[C@H](C/C=C/[C@H](CCCC(=O)OC)OC1CCCCO1)OC(C)=O
InChIInChI=1S/C24H42O6/c1-4-5-6-7-8-13-21(29-20(2)25)14-11-15-22(16-12-17-23(26)27-3)30-24-18-9-10-19-28-24/h11,15,21-22,24H,4-10,12-14,16-19H2,1-3H3/b15-11+/t21-,22-,24?/m1/s1
InChIKeyDYSFCENODBPQMA-KZMROCFRSA-N
MW426.59 g/mol
LogP5.48
Rot. Bonds16

About methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate

methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate (PubChem CID 46210270) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate.

Molecular Properties

Compound Namemethyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate
PubChem CID46210270
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Namemethyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate
SMILESCCCCCCC[C@H](C/C=C/[C@H](CCCC(=O)OC)OC1CCCCO1)OC(C)=O
InChIInChI=1S/C24H42O6/c1-4-5-6-7-8-13-21(29-20(2)25)14-11-15-22(16-12-17-23(26)27-3)30-24-18-9-10-19-28-24/h11,15,21-22,24H,4-10,12-14,16-19H2,1-3H3/b15-11+/t21-,22-,24?/m1/s1
InChIKeyDYSFCENODBPQMA-KZMROCFRSA-N
XLogP5.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate?
The IUPAC name of methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate (CID 46210270) is methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate.
What is the SMILES notation for methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate?
The canonical SMILES for methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate is CCCCCCC[C@H](C/C=C/[C@H](CCCC(=O)OC)OC1CCCCO1)OC(C)=O.
What is the InChIKey of methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate?
The InChIKey is DYSFCENODBPQMA-KZMROCFRSA-N. The full InChI is InChI=1S/C24H42O6/c1-4-5-6-7-8-13-21(29-20(2)25)14-11-15-22(16-12-17-23(26)27-3)30-24-18-9-10-19-28-24/h11,15,21-22,24H,4-10,12-14,16-19H2,1-3H3/b15-11+/t21-,22-,24?/m1/s1.
What are the key properties of methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate?
methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate has a molecular weight of 426.59 g/mol, XLogP of 5.48, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate is sourced from PubChem (CID 46210270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).