ethyl 2,3,4-trimethylpent-4-enoate

C10H18O2 — CID 101400101

IUPACethyl 2,3,4-trimethylpent-4-enoate
SMILESC=C(C)C(C)C(C)C(=O)OCC
InChIInChI=1S/C10H18O2/c1-6-12-10(11)9(5)8(4)7(2)3/h8-9H,2,6H2,1,3-5H3
InChIKeyTXAVJULKGNBJTE-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.40
Rot. Bonds4

About ethyl 2,3,4-trimethylpent-4-enoate

ethyl 2,3,4-trimethylpent-4-enoate (PubChem CID 101400101) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 2,3,4-trimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2,3,4-trimethylpent-4-enoate
PubChem CID101400101
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 2,3,4-trimethylpent-4-enoate
SMILESC=C(C)C(C)C(C)C(=O)OCC
InChIInChI=1S/C10H18O2/c1-6-12-10(11)9(5)8(4)7(2)3/h8-9H,2,6H2,1,3-5H3
InChIKeyTXAVJULKGNBJTE-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.40
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

Citronellyl valerate
CID 61416
Ethyl 4-methyl-4-pentenoate
CID 3416433
4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
Ethyl 3-methyl-2-methylidenepentanoate
CID 122603319
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
Ethyl 3-methylidenecyclobutane-1-carboxylate
CID 18706839
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Diethyl 2-(2-methylallyl)malonate
CID 240540
Ethyl alpha-allylisovalerate
CID 13246109
Methyl 2,4,5-trimethylhex-5-enoate
CID 134916431
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
[(3S)-3-methylhex-5-en-2-yl] hex-5-enoate
CID 162414695

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4-trimethylpent-4-enoate?
The IUPAC name of ethyl 2,3,4-trimethylpent-4-enoate (CID 101400101) is ethyl 2,3,4-trimethylpent-4-enoate.
What is the SMILES notation for ethyl 2,3,4-trimethylpent-4-enoate?
The canonical SMILES for ethyl 2,3,4-trimethylpent-4-enoate is C=C(C)C(C)C(C)C(=O)OCC.
What is the InChIKey of ethyl 2,3,4-trimethylpent-4-enoate?
The InChIKey is TXAVJULKGNBJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-12-10(11)9(5)8(4)7(2)3/h8-9H,2,6H2,1,3-5H3.
What are the key properties of ethyl 2,3,4-trimethylpent-4-enoate?
ethyl 2,3,4-trimethylpent-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4-trimethylpent-4-enoate is sourced from PubChem (CID 101400101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).