[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate

C19H34O2 — CID 144597357

IUPAC[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=C/C(=C\C)C(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O2/c1-11-15(12-2)14(3)21-16(20)19(10,18(7,8)9)13-17(4,5)6/h11-12,14H,1,13H2,2-10H3/b15-12+
InChIKeyMJWRJMQOHKQDTH-NTCAYCPXSA-N
MW294.48 g/mol
LogP5.54
Rot. Bonds5

About [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate

[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 144597357) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID144597357
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=C/C(=C\C)C(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O2/c1-11-15(12-2)14(3)21-16(20)19(10,18(7,8)9)13-17(4,5)6/h11-12,14H,1,13H2,2-10H3/b15-12+
InChIKeyMJWRJMQOHKQDTH-NTCAYCPXSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123574282
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 121290246
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
1,3-bis(methanesulfonamido)propan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348648
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
CID 148557065
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770

Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 144597357) is [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate is C=C/C(=C\C)C(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is MJWRJMQOHKQDTH-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H34O2/c1-11-15(12-2)14(3)21-16(20)19(10,18(7,8)9)13-17(4,5)6/h11-12,14H,1,13H2,2-10H3/b15-12+.
What are the key properties of [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 294.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 144597357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).