[(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate

C10H18O2 — CID 11052082

IUPAC[(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate
SMILESC/C=C/C(C)OC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-7-8(2)12-9(11)10(3,4)5/h6-8H,1-5H3/b7-6+
InChIKeyXEDGXKSZXWYGQQ-VOTSOKGWSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds2

About [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate

[(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate (PubChem CID 11052082) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate
PubChem CID11052082
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate
SMILESC/C=C/C(C)OC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-7-8(2)12-9(11)10(3,4)5/h6-8H,1-5H3/b7-6+
InChIKeyXEDGXKSZXWYGQQ-VOTSOKGWSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate 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

trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Geranyl propionate
CID 5355853
Nonadienyl acetate, (2E,6Z)-
CID 5363120
Hex-2-enyl butyrate
CID 104485
4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
Piperitanate
CID 54275943
Artemisyl acetate
CID 524254
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-propanoate
CID 7782
(2E,6E)-Nona-2,6-dienyl acetate
CID 6437117

Frequently Asked Questions

What is the IUPAC name of [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate (CID 11052082) is [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate is C/C=C/C(C)OC(=O)C(C)(C)C.
What is the InChIKey of [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate?
The InChIKey is XEDGXKSZXWYGQQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-7-8(2)12-9(11)10(3,4)5/h6-8H,1-5H3/b7-6+.
What are the key properties of [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate?
[(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-3-en-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11052082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).