ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate

C13H24O2 — CID 10013430

IUPACethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H](C)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-9-11(12(14)15-8-2)10(3)13(4,5)6/h7,10-11H,1,8-9H2,2-6H3/t10-,11-/m1/s1
InChIKeyZFUXQQCRCFOMAM-GHMZBOCLSA-N
MW212.33 g/mol
LogP3.42
Rot. Bonds5

About ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate

ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate (PubChem CID 10013430) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate
PubChem CID10013430
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H](C)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-9-11(12(14)15-8-2)10(3)13(4,5)6/h7,10-11H,1,8-9H2,2-6H3/t10-,11-/m1/s1
InChIKeyZFUXQQCRCFOMAM-GHMZBOCLSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl chrysanthemate
CID 7334
Hexyl 2-methyl-4-pentenoate
CID 57351134
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester
CID 118200
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
Diethyl (1-methylbutyl)allylmalonate
CID 95451
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
Siglure
CID 164964
Ethyl trans-chrysanthemate
CID 177610
Methyl trans-2,6,6-trimethyl-3-cyclohexene-1-carboxylate
CID 12082923

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate?
The IUPAC name of ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate (CID 10013430) is ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate?
The canonical SMILES for ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate is C=CC[C@@H](C(=O)OCC)[C@@H](C)C(C)(C)C.
What is the InChIKey of ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate?
The InChIKey is ZFUXQQCRCFOMAM-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-9-11(12(14)15-8-2)10(3)13(4,5)6/h7,10-11H,1,8-9H2,2-6H3/t10-,11-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate?
ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate is sourced from PubChem (CID 10013430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).