2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate

C16H18O8 — CID 20576723

IUPAC2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate
SMILESCC#CC#CC(=O)OCCOC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C16H18O8/c1-4-5-6-7-14(19)22-8-9-23-15(20)10-13(18)12(3)24-16(21)11(2)17/h11-12,17H,8-10H2,1-3H3
InChIKeyNPYVQCWBLBIFDV-UHFFFAOYSA-N
MW338.31 g/mol
LogP-0.63
Rot. Bonds8

About 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate

2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate (PubChem CID 20576723) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate.

Molecular Properties

Compound Name2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate
PubChem CID20576723
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate
SMILESCC#CC#CC(=O)OCCOC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C16H18O8/c1-4-5-6-7-14(19)22-8-9-23-15(20)10-13(18)12(3)24-16(21)11(2)17/h11-12,17H,8-10H2,1-3H3
InChIKeyNPYVQCWBLBIFDV-UHFFFAOYSA-N
XLogP-0.63
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', '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-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate?
The IUPAC name of 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate (CID 20576723) is 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate.
What is the SMILES notation for 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate?
The canonical SMILES for 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate is CC#CC#CC(=O)OCCOC(=O)CC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate?
The InChIKey is NPYVQCWBLBIFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/c1-4-5-6-7-14(19)22-8-9-23-15(20)10-13(18)12(3)24-16(21)11(2)17/h11-12,17H,8-10H2,1-3H3.
What are the key properties of 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate?
2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate has a molecular weight of 338.31 g/mol, XLogP of -0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl hexa-2,4-diynoate is sourced from PubChem (CID 20576723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).