2,2-dimethylpropyl (Z)-but-2-enoate

C9H16O2 — CID 144512748

IUPAC2,2-dimethylpropyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-8(10)11-7-9(2,3)4/h5-6H,7H2,1-4H3/b6-5-
InChIKeyNQDQHUYEVLPMMP-WAYWQWQTSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds2

About 2,2-dimethylpropyl (Z)-but-2-enoate

2,2-dimethylpropyl (Z)-but-2-enoate (PubChem CID 144512748) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,2-dimethylpropyl (Z)-but-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (Z)-but-2-enoate
PubChem CID144512748
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,2-dimethylpropyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-8(10)11-7-9(2,3)4/h5-6H,7H2,1-4H3/b6-5-
InChIKeyNQDQHUYEVLPMMP-WAYWQWQTSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
CID 174558198
2,2-dimethylpropyl pent-2-enoate
CID 141038283
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate
CID 155797348
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
ethyl (E)-but-2-enoate;methanamine
CID 88817268
4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate
CID 91732478
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
4-O-(2,2-dimethylpropyl) 1-O-undecyl (E)-but-2-enedioate
CID 91695931
[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate
CID 173435796

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (Z)-but-2-enoate?
The IUPAC name of 2,2-dimethylpropyl (Z)-but-2-enoate (CID 144512748) is 2,2-dimethylpropyl (Z)-but-2-enoate.
What is the SMILES notation for 2,2-dimethylpropyl (Z)-but-2-enoate?
The canonical SMILES for 2,2-dimethylpropyl (Z)-but-2-enoate is C/C=C\C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (Z)-but-2-enoate?
The InChIKey is NQDQHUYEVLPMMP-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-8(10)11-7-9(2,3)4/h5-6H,7H2,1-4H3/b6-5-.
What are the key properties of 2,2-dimethylpropyl (Z)-but-2-enoate?
2,2-dimethylpropyl (Z)-but-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (Z)-but-2-enoate is sourced from PubChem (CID 144512748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).