bis(5-methylhexyl) but-2-ynedioate

C18H30O4 — CID 88925532

IUPACbis(5-methylhexyl) but-2-ynedioate
SMILESCC(C)CCCCOC(=O)C#CC(=O)OCCCCC(C)C
InChIInChI=1S/C18H30O4/c1-15(2)9-5-7-13-21-17(19)11-12-18(20)22-14-8-6-10-16(3)4/h15-16H,5-10,13-14H2,1-4H3
InChIKeyNHDPIBXZVNMDJD-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.73
Rot. Bonds10

About bis(5-methylhexyl) but-2-ynedioate

bis(5-methylhexyl) but-2-ynedioate (PubChem CID 88925532) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is bis(5-methylhexyl) but-2-ynedioate.

Molecular Properties

Compound Namebis(5-methylhexyl) but-2-ynedioate
PubChem CID88925532
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namebis(5-methylhexyl) but-2-ynedioate
SMILESCC(C)CCCCOC(=O)C#CC(=O)OCCCCC(C)C
InChIInChI=1S/C18H30O4/c1-15(2)9-5-7-13-21-17(19)11-12-18(20)22-14-8-6-10-16(3)4/h15-16H,5-10,13-14H2,1-4H3
InChIKeyNHDPIBXZVNMDJD-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(6-methylheptyl) propanedioate
CID 141192474
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) but-2-ynedioate?
The IUPAC name of bis(5-methylhexyl) but-2-ynedioate (CID 88925532) is bis(5-methylhexyl) but-2-ynedioate.
What is the SMILES notation for bis(5-methylhexyl) but-2-ynedioate?
The canonical SMILES for bis(5-methylhexyl) but-2-ynedioate is CC(C)CCCCOC(=O)C#CC(=O)OCCCCC(C)C.
What is the InChIKey of bis(5-methylhexyl) but-2-ynedioate?
The InChIKey is NHDPIBXZVNMDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-15(2)9-5-7-13-21-17(19)11-12-18(20)22-14-8-6-10-16(3)4/h15-16H,5-10,13-14H2,1-4H3.
What are the key properties of bis(5-methylhexyl) but-2-ynedioate?
bis(5-methylhexyl) but-2-ynedioate has a molecular weight of 310.43 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) but-2-ynedioate is sourced from PubChem (CID 88925532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).