ethyl (E)-3,4,4-trimethylpent-2-enoate

C10H18O2 — CID 5369087

IUPACethyl (E)-3,4,4-trimethylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)/C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-12-9(11)7-8(2)10(3,4)5/h7H,6H2,1-5H3/b8-7+
InChIKeyCBUBTSAGSSBGGF-BQYQJAHWSA-N
MW170.25 g/mol
LogP3.20
Rot. Bonds4

About ethyl (E)-3,4,4-trimethylpent-2-enoate

ethyl (E)-3,4,4-trimethylpent-2-enoate (PubChem CID 5369087) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (E)-3,4,4-trimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3,4,4-trimethylpent-2-enoate
PubChem CID5369087
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (E)-3,4,4-trimethylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)/C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-12-9(11)7-8(2)10(3,4)5/h7H,6H2,1-5H3/b8-7+
InChIKeyCBUBTSAGSSBGGF-BQYQJAHWSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity185

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.20
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 Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Neryl acetate
CID 1549025
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)-
CID 6435040
Methyl nerate
CID 5365912
2-Butenoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester
CID 166366

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3,4,4-trimethylpent-2-enoate?
The IUPAC name of ethyl (E)-3,4,4-trimethylpent-2-enoate (CID 5369087) is ethyl (E)-3,4,4-trimethylpent-2-enoate.
What is the SMILES notation for ethyl (E)-3,4,4-trimethylpent-2-enoate?
The canonical SMILES for ethyl (E)-3,4,4-trimethylpent-2-enoate is CCOC(=O)/C=C(\C)/C(C)(C)C.
What is the InChIKey of ethyl (E)-3,4,4-trimethylpent-2-enoate?
The InChIKey is CBUBTSAGSSBGGF-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-12-9(11)7-8(2)10(3,4)5/h7H,6H2,1-5H3/b8-7+.
What are the key properties of ethyl (E)-3,4,4-trimethylpent-2-enoate?
ethyl (E)-3,4,4-trimethylpent-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3,4,4-trimethylpent-2-enoate is sourced from PubChem (CID 5369087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).