(E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal

C21H36O4 — CID 89216789

IUPAC(E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal
SMILESCCCCCC/C=C/C(CCCCCCCC=O)C1CC(=O)OC1O
InChIInChI=1S/C21H36O4/c1-2-3-4-5-8-11-14-18(19-17-20(23)25-21(19)24)15-12-9-6-7-10-13-16-22/h11,14,16,18-19,21,24H,2-10,12-13,15,17H2,1H3/b14-11+
InChIKeyMSHPORNTTQSFQB-SDNWHVSQSA-N
MW352.52 g/mol
LogP4.94
Rot. Bonds15

About (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal

(E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal (PubChem CID 89216789) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal.

Molecular Properties

Compound Name(E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal
PubChem CID89216789
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal
SMILESCCCCCC/C=C/C(CCCCCCCC=O)C1CC(=O)OC1O
InChIInChI=1S/C21H36O4/c1-2-3-4-5-8-11-14-18(19-17-20(23)25-21(19)24)15-12-9-6-7-10-13-16-22/h11,14,16,18-19,21,24H,2-10,12-13,15,17H2,1H3/b14-11+
InChIKeyMSHPORNTTQSFQB-SDNWHVSQSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal?
The IUPAC name of (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal (CID 89216789) is (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal.
What is the SMILES notation for (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal?
The canonical SMILES for (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal is CCCCCC/C=C/C(CCCCCCCC=O)C1CC(=O)OC1O.
What is the InChIKey of (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal?
The InChIKey is MSHPORNTTQSFQB-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-4-5-8-11-14-18(19-17-20(23)25-21(19)24)15-12-9-6-7-10-13-16-22/h11,14,16,18-19,21,24H,2-10,12-13,15,17H2,1H3/b14-11+.
What are the key properties of (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal?
(E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal has a molecular weight of 352.52 g/mol, XLogP of 4.94, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-(2-hydroxy-5-oxooxolan-3-yl)heptadec-10-enal is sourced from PubChem (CID 89216789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).