2,2-dimethylpropyl pent-2-enoate

C10H18O2 — CID 141038283

IUPAC2,2-dimethylpropyl pent-2-enoate
SMILESCCC=CC(=O)OCC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-9(11)12-8-10(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyYSSLRVHJLLOXIL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds3

About 2,2-dimethylpropyl pent-2-enoate

2,2-dimethylpropyl pent-2-enoate (PubChem CID 141038283) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-dimethylpropyl pent-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl pent-2-enoate
PubChem CID141038283
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-dimethylpropyl pent-2-enoate
SMILESCCC=CC(=O)OCC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-9(11)12-8-10(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyYSSLRVHJLLOXIL-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
ethyl (Z)-pent-2-enoate
CID 11332473
1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
CID 129070614
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate
CID 91732478
4-O-(2,2-dimethylpropyl) 1-O-undecyl (E)-but-2-enedioate
CID 91695931
prop-2-ynyl (E)-pent-2-enoate
CID 131234881
2-hydroxy-2-pent-2-enoyloxypropanoic acid
CID 151899830
acetyl pent-2-enoate
CID 139664955
2-butanoyloxyethyl pent-2-enoate
CID 173000504
2-aminoethyl pent-2-enoate;sulfuric acid
CID 174928511

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl pent-2-enoate?
The IUPAC name of 2,2-dimethylpropyl pent-2-enoate (CID 141038283) is 2,2-dimethylpropyl pent-2-enoate.
What is the SMILES notation for 2,2-dimethylpropyl pent-2-enoate?
The canonical SMILES for 2,2-dimethylpropyl pent-2-enoate is CCC=CC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl pent-2-enoate?
The InChIKey is YSSLRVHJLLOXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-9(11)12-8-10(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl pent-2-enoate?
2,2-dimethylpropyl pent-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl pent-2-enoate is sourced from PubChem (CID 141038283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).