methyl 2-tert-butylpent-4-enoate

C10H18O2 — CID 14714438

IUPACmethyl 2-tert-butylpent-4-enoate
SMILESC=CCC(C(=O)OC)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-7-8(9(11)12-5)10(2,3)4/h6,8H,1,7H2,2-5H3
InChIKeyGXUWKPXIBFFLMI-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.40
Rot. Bonds3

About methyl 2-tert-butylpent-4-enoate

methyl 2-tert-butylpent-4-enoate (PubChem CID 14714438) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 2-tert-butylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-tert-butylpent-4-enoate
PubChem CID14714438
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 2-tert-butylpent-4-enoate
SMILESC=CCC(C(=O)OC)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-7-8(9(11)12-5)10(2,3)4/h6,8H,1,7H2,2-5H3
InChIKeyGXUWKPXIBFFLMI-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
2-Tert-butylpent-4-enoic acid
CID 13010745
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
Methyl trans-2,6,6-trimethyl-3-cyclohexene-1-carboxylate
CID 12082923
Methyl 2-isopropyl-4-pentenoate
CID 192001
Methyl 2-prop-2-enylpent-4-enoate
CID 574630
Methyl 2,2-dimethylpent-4-enoate
CID 11768679
Ethyl alpha-allylisovalerate
CID 13246109
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
CID 14056978
Methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate
CID 14140205

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butylpent-4-enoate?
The IUPAC name of methyl 2-tert-butylpent-4-enoate (CID 14714438) is methyl 2-tert-butylpent-4-enoate.
What is the SMILES notation for methyl 2-tert-butylpent-4-enoate?
The canonical SMILES for methyl 2-tert-butylpent-4-enoate is C=CCC(C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butylpent-4-enoate?
The InChIKey is GXUWKPXIBFFLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-7-8(9(11)12-5)10(2,3)4/h6,8H,1,7H2,2-5H3.
What are the key properties of methyl 2-tert-butylpent-4-enoate?
methyl 2-tert-butylpent-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butylpent-4-enoate is sourced from PubChem (CID 14714438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).