3,4,4-trimethylpentyl prop-2-enoate

C11H20O2 — CID 151450744

IUPAC3,4,4-trimethylpentyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-10(12)13-8-7-9(2)11(3,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeyPGLAMOZAURDHAC-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.79
Rot. Bonds4

About 3,4,4-trimethylpentyl prop-2-enoate

3,4,4-trimethylpentyl prop-2-enoate (PubChem CID 151450744) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3,4,4-trimethylpentyl prop-2-enoate.

Molecular Properties

Compound Name3,4,4-trimethylpentyl prop-2-enoate
PubChem CID151450744
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3,4,4-trimethylpentyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-10(12)13-8-7-9(2)11(3,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeyPGLAMOZAURDHAC-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.79
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

(3,4-dimethyl-4-sulfooxyhexyl) prop-2-enoate
CID 141071680
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium
CID 166071250
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
(6-methyl-5-propan-2-ylheptyl) prop-2-enoate
CID 162450476
3-chlorohexyl prop-2-enoate
CID 150301446
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
3-[3-methyl-3-(2-prop-2-enoyloxyethoxy)butoxy]butyl prop-2-enoate
CID 89231934
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19429006
(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate
CID 54169332

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylpentyl prop-2-enoate?
The IUPAC name of 3,4,4-trimethylpentyl prop-2-enoate (CID 151450744) is 3,4,4-trimethylpentyl prop-2-enoate.
What is the SMILES notation for 3,4,4-trimethylpentyl prop-2-enoate?
The canonical SMILES for 3,4,4-trimethylpentyl prop-2-enoate is C=CC(=O)OCCC(C)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethylpentyl prop-2-enoate?
The InChIKey is PGLAMOZAURDHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-10(12)13-8-7-9(2)11(3,4)5/h6,9H,1,7-8H2,2-5H3.
What are the key properties of 3,4,4-trimethylpentyl prop-2-enoate?
3,4,4-trimethylpentyl prop-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylpentyl prop-2-enoate is sourced from PubChem (CID 151450744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).