2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate

C38H70O8 — CID 6710728

IUPAC2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate
SMILESC#CCCCCCCCCCCCC(O)CC(O)COC(C)=O.C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O
InChIInChI=1S/C19H36O4.C19H34O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3;1,18-19,21-22H,4-16H2,2H3
InChIKeyVPOWSDDTEVCUHB-UHFFFAOYSA-N
MW654.97 g/mol
LogP7.72
Rot. Bonds31

About 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate

2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate (PubChem CID 6710728) has the molecular formula C38H70O8 and a molecular weight of 654.97 g/mol. Its IUPAC name is 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate.

Molecular Properties

Compound Name2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate
PubChem CID6710728
Molecular FormulaC38H70O8
Molecular Weight654.97 g/mol
Exact Mass654.51
IUPAC Name2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate
SMILESC#CCCCCCCCCCCCC(O)CC(O)COC(C)=O.C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O
InChIInChI=1S/C19H36O4.C19H34O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3;1,18-19,21-22H,4-16H2,2H3
InChIKeyVPOWSDDTEVCUHB-UHFFFAOYSA-N
XLogP7.72
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.97
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate?
The IUPAC name of 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate (CID 6710728) is 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate.
What is the SMILES notation for 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate?
The canonical SMILES for 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate is C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O.C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O.
What is the InChIKey of 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate?
The InChIKey is VPOWSDDTEVCUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4.C19H34O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3;1,18-19,21-22H,4-16H2,2H3.
What are the key properties of 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate?
2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate has a molecular weight of 654.97 g/mol, XLogP of 7.72, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate is sourced from PubChem (CID 6710728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).