bis(1-ethynylcyclohexyl) butanedioate

C20H26O4 — CID 169227439

IUPACbis(1-ethynylcyclohexyl) butanedioate
SMILESC#CC1(OC(=O)CCC(=O)OC2(C#C)CCCCC2)CCCCC1
InChIInChI=1S/C20H26O4/c1-3-19(13-7-5-8-14-19)23-17(21)11-12-18(22)24-20(4-2)15-9-6-10-16-20/h1-2H,5-16H2
InChIKeyNMMFCIHMPGPRIB-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.53
Rot. Bonds5

About bis(1-ethynylcyclohexyl) butanedioate

bis(1-ethynylcyclohexyl) butanedioate (PubChem CID 169227439) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is bis(1-ethynylcyclohexyl) butanedioate.

Molecular Properties

Compound Namebis(1-ethynylcyclohexyl) butanedioate
PubChem CID169227439
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namebis(1-ethynylcyclohexyl) butanedioate
SMILESC#CC1(OC(=O)CCC(=O)OC2(C#C)CCCCC2)CCCCC1
InChIInChI=1S/C20H26O4/c1-3-19(13-7-5-8-14-19)23-17(21)11-12-18(22)24-20(4-2)15-9-6-10-16-20/h1-2H,5-16H2
InChIKeyNMMFCIHMPGPRIB-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-ethynylcyclohexyl) butanedioate?
The IUPAC name of bis(1-ethynylcyclohexyl) butanedioate (CID 169227439) is bis(1-ethynylcyclohexyl) butanedioate.
What is the SMILES notation for bis(1-ethynylcyclohexyl) butanedioate?
The canonical SMILES for bis(1-ethynylcyclohexyl) butanedioate is C#CC1(OC(=O)CCC(=O)OC2(C#C)CCCCC2)CCCCC1.
What is the InChIKey of bis(1-ethynylcyclohexyl) butanedioate?
The InChIKey is NMMFCIHMPGPRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-3-19(13-7-5-8-14-19)23-17(21)11-12-18(22)24-20(4-2)15-9-6-10-16-20/h1-2H,5-16H2.
What are the key properties of bis(1-ethynylcyclohexyl) butanedioate?
bis(1-ethynylcyclohexyl) butanedioate has a molecular weight of 330.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethynylcyclohexyl) butanedioate is sourced from PubChem (CID 169227439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).