pentan-2-yl (E)-2,4-dimethylpent-2-enoate

C12H22O2 — CID 14214178

IUPACpentan-2-yl (E)-2,4-dimethylpent-2-enoate
SMILESCCCC(C)OC(=O)/C(C)=C/C(C)C
InChIInChI=1S/C12H22O2/c1-6-7-11(5)14-12(13)10(4)8-9(2)3/h8-9,11H,6-7H2,1-5H3/b10-8+
InChIKeyFSYDYWBQQJBBIE-CSKARUKUSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds5

About pentan-2-yl (E)-2,4-dimethylpent-2-enoate

pentan-2-yl (E)-2,4-dimethylpent-2-enoate (PubChem CID 14214178) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is pentan-2-yl (E)-2,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namepentan-2-yl (E)-2,4-dimethylpent-2-enoate
PubChem CID14214178
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namepentan-2-yl (E)-2,4-dimethylpent-2-enoate
SMILESCCCC(C)OC(=O)/C(C)=C/C(C)C
InChIInChI=1S/C12H22O2/c1-6-7-11(5)14-12(13)10(4)8-9(2)3/h8-9,11H,6-7H2,1-5H3/b10-8+
InChIKeyFSYDYWBQQJBBIE-CSKARUKUSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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

Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Neryl isobutyrate
CID 5365991
Geranyl isobutyrate
CID 6086514
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
3,5-Dimethylfuran-2(5H)-one
CID 318158

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl (E)-2,4-dimethylpent-2-enoate?
The IUPAC name of pentan-2-yl (E)-2,4-dimethylpent-2-enoate (CID 14214178) is pentan-2-yl (E)-2,4-dimethylpent-2-enoate.
What is the SMILES notation for pentan-2-yl (E)-2,4-dimethylpent-2-enoate?
The canonical SMILES for pentan-2-yl (E)-2,4-dimethylpent-2-enoate is CCCC(C)OC(=O)/C(C)=C/C(C)C.
What is the InChIKey of pentan-2-yl (E)-2,4-dimethylpent-2-enoate?
The InChIKey is FSYDYWBQQJBBIE-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-11(5)14-12(13)10(4)8-9(2)3/h8-9,11H,6-7H2,1-5H3/b10-8+.
What are the key properties of pentan-2-yl (E)-2,4-dimethylpent-2-enoate?
pentan-2-yl (E)-2,4-dimethylpent-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl (E)-2,4-dimethylpent-2-enoate is sourced from PubChem (CID 14214178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).