3,3,5-trimethylhexyl prop-2-enoate

C12H22O2 — CID 22633706

IUPAC3,3,5-trimethylhexyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)(C)CC(C)C
InChIInChI=1S/C12H22O2/c1-6-11(13)14-8-7-12(4,5)9-10(2)3/h6,10H,1,7-9H2,2-5H3
InChIKeyMICGRWJJZLKTMU-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About 3,3,5-trimethylhexyl prop-2-enoate

3,3,5-trimethylhexyl prop-2-enoate (PubChem CID 22633706) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,3,5-trimethylhexyl prop-2-enoate.

Molecular Properties

Compound Name3,3,5-trimethylhexyl prop-2-enoate
PubChem CID22633706
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3,3,5-trimethylhexyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)(C)CC(C)C
InChIInChI=1S/C12H22O2/c1-6-11(13)14-8-7-12(4,5)9-10(2)3/h6,10H,1,7-9H2,2-5H3
InChIKeyMICGRWJJZLKTMU-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
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

3,3-difluorobutyl prop-2-enoate
CID 139844098
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
CID 57276190
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
CID 18739244
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(3,3-dimethoxy-3-silylpropyl) prop-2-enoate
CID 123621094
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
[2,2-dimethyl-3-(2-prop-2-enoyloxyethylamino)propyl] 2-methylpropanoate
CID 90296516

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethylhexyl prop-2-enoate?
The IUPAC name of 3,3,5-trimethylhexyl prop-2-enoate (CID 22633706) is 3,3,5-trimethylhexyl prop-2-enoate.
What is the SMILES notation for 3,3,5-trimethylhexyl prop-2-enoate?
The canonical SMILES for 3,3,5-trimethylhexyl prop-2-enoate is C=CC(=O)OCCC(C)(C)CC(C)C.
What is the InChIKey of 3,3,5-trimethylhexyl prop-2-enoate?
The InChIKey is MICGRWJJZLKTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-11(13)14-8-7-12(4,5)9-10(2)3/h6,10H,1,7-9H2,2-5H3.
What are the key properties of 3,3,5-trimethylhexyl prop-2-enoate?
3,3,5-trimethylhexyl prop-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethylhexyl prop-2-enoate is sourced from PubChem (CID 22633706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).