4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate

C12H20O2 — CID 10750404

IUPAC4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate
SMILESC=CC(OC(=O)C=C(C)C)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-7-10(12(4,5)6)14-11(13)8-9(2)3/h7-8,10H,1H2,2-6H3
InChIKeyQCYYYWYFKCQXLN-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds3

About 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate

4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate (PubChem CID 10750404) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate.

Molecular Properties

Compound Name4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate
PubChem CID10750404
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate
SMILESC=CC(OC(=O)C=C(C)C)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-7-10(12(4,5)6)14-11(13)8-9(2)3/h7-8,10H,1H2,2-6H3
InChIKeyQCYYYWYFKCQXLN-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethylpent-1-en-3-yl prop-2-enoate
CID 10749625
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
4,4-dimethylpent-1-en-3-yl but-2-ynoate
CID 100968905
1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate
CID 140993804
1-hydroxypropan-2-yl 3-methylbut-2-enoate
CID 131212107
(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate
CID 175020682
silyl 3-methylbut-2-enoate
CID 172808710
4,4-dimethylpent-1-en-3-yloxy(trimethyl)silane
CID 13307468
[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate
CID 101235915
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
1-hydroxyoctadecyl 3-methylbut-2-enoate
CID 141226379
(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
CID 141323242

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate?
The IUPAC name of 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate (CID 10750404) is 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate.
What is the SMILES notation for 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate?
The canonical SMILES for 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate is C=CC(OC(=O)C=C(C)C)C(C)(C)C.
What is the InChIKey of 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate?
The InChIKey is QCYYYWYFKCQXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-7-10(12(4,5)6)14-11(13)8-9(2)3/h7-8,10H,1H2,2-6H3.
What are the key properties of 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate?
4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate is sourced from PubChem (CID 10750404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).