1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate

C19H28O4 — CID 91697743

IUPAC1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate
SMILESCC#CC(CC)OC(=O)CCC(=O)OC(C#CCC)CC(C)C
InChIInChI=1S/C19H28O4/c1-6-9-11-17(14-15(4)5)23-19(21)13-12-18(20)22-16(8-3)10-7-2/h15-17H,6,8,12-14H2,1-5H3
InChIKeyFMFDZXLTGIANMC-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.48
Rot. Bonds8

About 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate

1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate (PubChem CID 91697743) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate.

Molecular Properties

Compound Name1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate
PubChem CID91697743
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate
SMILESCC#CC(CC)OC(=O)CCC(=O)OC(C#CCC)CC(C)C
InChIInChI=1S/C19H28O4/c1-6-9-11-17(14-15(4)5)23-19(21)13-12-18(20)22-16(8-3)10-7-2/h15-17H,6,8,12-14H2,1-5H3
InChIKeyFMFDZXLTGIANMC-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate with MolForge

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Related Compounds

4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate
CID 91701879
2-methyloct-5-yn-4-yl 2,2-dichloroacetate
CID 531234
2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate
CID 91693395
5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate
CID 91708747
bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate
CID 91700392
1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate
CID 91731961
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate
CID 531208
hex-4-yn-3-yl cyclopropanecarboxylate
CID 531179
[(1S)-1-cyano-3-methylbutyl] propanoate
CID 131848943
6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate
CID 91704794
1-O-butyl 3-O-(2-methyloct-5-yn-4-yl) benzene-1,3-dicarboxylate
CID 91733642

Frequently Asked Questions

What is the IUPAC name of 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate?
The IUPAC name of 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate (CID 91697743) is 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate.
What is the SMILES notation for 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate?
The canonical SMILES for 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate is CC#CC(CC)OC(=O)CCC(=O)OC(C#CCC)CC(C)C.
What is the InChIKey of 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate?
The InChIKey is FMFDZXLTGIANMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-9-11-17(14-15(4)5)23-19(21)13-12-18(20)22-16(8-3)10-7-2/h15-17H,6,8,12-14H2,1-5H3.
What are the key properties of 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate?
1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate has a molecular weight of 320.43 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate is sourced from PubChem (CID 91697743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).