4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate

C15H24O4 — CID 91701879

IUPAC4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate
SMILESCC#CC(CC)OC(=O)CCC(=O)OC(C)CCC
InChIInChI=1S/C15H24O4/c1-5-8-12(4)18-14(16)10-11-15(17)19-13(7-3)9-6-2/h12-13H,5,7-8,10-11H2,1-4H3
InChIKeyWEEBCQSTGXPRMV-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.84
Rot. Bonds8

About 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate

4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate (PubChem CID 91701879) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate.

Molecular Properties

Compound Name4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate
PubChem CID91701879
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate
SMILESCC#CC(CC)OC(=O)CCC(=O)OC(C)CCC
InChIInChI=1S/C15H24O4/c1-5-8-12(4)18-14(16)10-11-15(17)19-13(7-3)9-6-2/h12-13H,5,7-8,10-11H2,1-4H3
InChIKeyWEEBCQSTGXPRMV-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate
CID 91697743
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929
5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate
CID 91708747
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate
CID 91701164
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
butan-2-yl 4-iodopentanoate
CID 146451457
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
pentan-2-yl 6-aminohexanoate
CID 102982561

Frequently Asked Questions

What is the IUPAC name of 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate?
The IUPAC name of 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate (CID 91701879) is 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate.
What is the SMILES notation for 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate?
The canonical SMILES for 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate is CC#CC(CC)OC(=O)CCC(=O)OC(C)CCC.
What is the InChIKey of 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate?
The InChIKey is WEEBCQSTGXPRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-8-12(4)18-14(16)10-11-15(17)19-13(7-3)9-6-2/h12-13H,5,7-8,10-11H2,1-4H3.
What are the key properties of 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate?
4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hex-4-yn-3-yl 1-O-pentan-2-yl butanedioate is sourced from PubChem (CID 91701879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).