3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate

C18H26O4 — CID 146484013

IUPAC3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate
SMILESC#CCC(C)(C)C(=O)OCCC(C)OC(=O)C(C)(C)CC#C
InChIInChI=1S/C18H26O4/c1-8-11-17(4,5)15(19)21-13-10-14(3)22-16(20)18(6,7)12-9-2/h1-2,14H,10-13H2,3-7H3
InChIKeyPLPDXQHPBCZABA-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.95
Rot. Bonds8

About 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate

3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate (PubChem CID 146484013) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate.

Molecular Properties

Compound Name3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate
PubChem CID146484013
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate
SMILESC#CCC(C)(C)C(=O)OCCC(C)OC(=O)C(C)(C)CC#C
InChIInChI=1S/C18H26O4/c1-8-11-17(4,5)15(19)21-13-10-14(3)22-16(20)18(6,7)12-9-2/h1-2,14H,10-13H2,3-7H3
InChIKeyPLPDXQHPBCZABA-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate
CID 146534895
bis(3-methoxybutyl) 2,2-dimethylpropanedioate
CID 101278725
4-methoxycarbonyloxybutan-2-yl methyl carbonate
CID 102005432
bis(hex-5-yn-2-yl) carbonate
CID 89437544
3-methylbutyl 2-amino-2-methylbutanoate
CID 79798258
[(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate
CID 89367538
1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
CID 91699105
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate
CID 98104689
2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 159675018
4-[(2-methylpropan-2-yl)oxy]butan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 89324918
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate?
The IUPAC name of 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate (CID 146484013) is 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate.
What is the SMILES notation for 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate?
The canonical SMILES for 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate is C#CCC(C)(C)C(=O)OCCC(C)OC(=O)C(C)(C)CC#C.
What is the InChIKey of 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate?
The InChIKey is PLPDXQHPBCZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-8-11-17(4,5)15(19)21-13-10-14(3)22-16(20)18(6,7)12-9-2/h1-2,14H,10-13H2,3-7H3.
What are the key properties of 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate?
3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate has a molecular weight of 306.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate is sourced from PubChem (CID 146484013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).