1,2-dihydroxyheptadec-16-en-4-yl acetate

C19H36O4 — CID 45360076

IUPAC1,2-dihydroxyheptadec-16-en-4-yl acetate
SMILESC=CCCCCCCCCCCCC(CC(O)CO)OC(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h3,18-20,22H,1,4-16H2,2H3
InChIKeyMFLWBVVCOWPUBA-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.14
Rot. Bonds16

About 1,2-dihydroxyheptadec-16-en-4-yl acetate

1,2-dihydroxyheptadec-16-en-4-yl acetate (PubChem CID 45360076) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1,2-dihydroxyheptadec-16-en-4-yl acetate.

Molecular Properties

Compound Name1,2-dihydroxyheptadec-16-en-4-yl acetate
PubChem CID45360076
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1,2-dihydroxyheptadec-16-en-4-yl acetate
SMILESC=CCCCCCCCCCCCC(CC(O)CO)OC(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h3,18-20,22H,1,4-16H2,2H3
InChIKeyMFLWBVVCOWPUBA-UHFFFAOYSA-N
XLogP4.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,2-dihydroxyheptadec-16-en-4-yl acetate?
The IUPAC name of 1,2-dihydroxyheptadec-16-en-4-yl acetate (CID 45360076) is 1,2-dihydroxyheptadec-16-en-4-yl acetate.
What is the SMILES notation for 1,2-dihydroxyheptadec-16-en-4-yl acetate?
The canonical SMILES for 1,2-dihydroxyheptadec-16-en-4-yl acetate is C=CCCCCCCCCCCCC(CC(O)CO)OC(C)=O.
What is the InChIKey of 1,2-dihydroxyheptadec-16-en-4-yl acetate?
The InChIKey is MFLWBVVCOWPUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h3,18-20,22H,1,4-16H2,2H3.
What are the key properties of 1,2-dihydroxyheptadec-16-en-4-yl acetate?
1,2-dihydroxyheptadec-16-en-4-yl acetate has a molecular weight of 328.49 g/mol, XLogP of 4.14, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyheptadec-16-en-4-yl acetate is sourced from PubChem (CID 45360076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).