1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate

C16H18O7 — CID 170668318

IUPAC1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate
SMILESC#CC(=O)CCCCOC(=O)CC(=O)OCCCOC(=O)C#C
InChIInChI=1S/C16H18O7/c1-3-13(17)8-5-6-9-22-15(19)12-16(20)23-11-7-10-21-14(18)4-2/h1-2H,5-12H2
InChIKeyMZWRACLWWJNCQJ-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.40
Rot. Bonds11

About 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate

1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate (PubChem CID 170668318) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate.

Molecular Properties

Compound Name1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate
PubChem CID170668318
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate
SMILESC#CC(=O)CCCCOC(=O)CC(=O)OCCCOC(=O)C#C
InChIInChI=1S/C16H18O7/c1-3-13(17)8-5-6-9-22-15(19)12-16(20)23-11-7-10-21-14(18)4-2/h1-2H,5-12H2
InChIKeyMZWRACLWWJNCQJ-UHFFFAOYSA-N
XLogP0.40
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}

Analyze 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-prop-2-ynoyloxyhexyl prop-2-ynoate
CID 26794654
4-prop-2-ynoyloxybutanoic acid
CID 138460140
8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate
CID 139925150
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
12-hydroxydodec-1-yn-3-one
CID 100952274
2-bromoethyl prop-2-ynoate
CID 13117531
4-cyanobutyl 5-cyanopentanoate
CID 88549953
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
dioctyl propanedioate;titanium
CID 174779164
3-[methyl-bis(trimethylsilyloxy)silyl]propyl prop-2-ynoate
CID 58210252
3-oxo-3-(9-oxodecoxy)propanoic acid
CID 175694835

Frequently Asked Questions

What is the IUPAC name of 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate?
The IUPAC name of 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate (CID 170668318) is 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate.
What is the SMILES notation for 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate?
The canonical SMILES for 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate is C#CC(=O)CCCCOC(=O)CC(=O)OCCCOC(=O)C#C.
What is the InChIKey of 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate?
The InChIKey is MZWRACLWWJNCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-3-13(17)8-5-6-9-22-15(19)12-16(20)23-11-7-10-21-14(18)4-2/h1-2H,5-12H2.
What are the key properties of 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate?
1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate has a molecular weight of 322.31 g/mol, XLogP of 0.40, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate is sourced from PubChem (CID 170668318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).