bis(2,2-dimethylbut-3-ynyl) hexanedioate

C18H26O4 — CID 88549845

IUPACbis(2,2-dimethylbut-3-ynyl) hexanedioate
SMILESC#CC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)C#C
InChIInChI=1S/C18H26O4/c1-7-17(3,4)13-21-15(19)11-9-10-12-16(20)22-14-18(5,6)8-2/h1-2H,9-14H2,3-6H3
InChIKeyMPSBDKRZPQCQKV-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.95
Rot. Bonds9

About bis(2,2-dimethylbut-3-ynyl) hexanedioate

bis(2,2-dimethylbut-3-ynyl) hexanedioate (PubChem CID 88549845) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is bis(2,2-dimethylbut-3-ynyl) hexanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylbut-3-ynyl) hexanedioate
PubChem CID88549845
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namebis(2,2-dimethylbut-3-ynyl) hexanedioate
SMILESC#CC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)C#C
InChIInChI=1S/C18H26O4/c1-7-17(3,4)13-21-15(19)11-9-10-12-16(20)22-14-18(5,6)8-2/h1-2H,9-14H2,3-6H3
InChIKeyMPSBDKRZPQCQKV-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2,2-dimethylbut-3-ynyl) hexanedioate 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

bis(2,2-dimethylbut-3-ynyl) oxalate
CID 118020755
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
2,2-dimethylpropyl tetradecanoate
CID 14402139
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
CID 101204578
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylbut-3-ynyl) hexanedioate?
The IUPAC name of bis(2,2-dimethylbut-3-ynyl) hexanedioate (CID 88549845) is bis(2,2-dimethylbut-3-ynyl) hexanedioate.
What is the SMILES notation for bis(2,2-dimethylbut-3-ynyl) hexanedioate?
The canonical SMILES for bis(2,2-dimethylbut-3-ynyl) hexanedioate is C#CC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)C#C.
What is the InChIKey of bis(2,2-dimethylbut-3-ynyl) hexanedioate?
The InChIKey is MPSBDKRZPQCQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-7-17(3,4)13-21-15(19)11-9-10-12-16(20)22-14-18(5,6)8-2/h1-2H,9-14H2,3-6H3.
What are the key properties of bis(2,2-dimethylbut-3-ynyl) hexanedioate?
bis(2,2-dimethylbut-3-ynyl) hexanedioate has a molecular weight of 306.40 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylbut-3-ynyl) hexanedioate is sourced from PubChem (CID 88549845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).