2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate

C12H20O2 — CID 91265593

IUPAC2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=CC(C)C)C(C)C
InChIInChI=1S/C12H20O2/c1-8(2)7-11(9(3)4)14-12(13)10(5)6/h7-9H,5H2,1-4,6H3
InChIKeyWIGQXCDDAQFEPQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.30
Rot. Bonds4

About 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate

2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate (PubChem CID 91265593) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate
PubChem CID91265593
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=CC(C)C)C(C)C
InChIInChI=1S/C12H20O2/c1-8(2)7-11(9(3)4)14-12(13)10(5)6/h7-9H,5H2,1-4,6H3
InChIKeyWIGQXCDDAQFEPQ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
bis(2-methylprop-2-enoyl) 2,4-dimethyl-5-methylidenehex-2-enedioate
CID 88641732
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
CID 174410729
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
but-2-en-2-yl 2-methylprop-2-enoate
CID 57052528
propan-2-yl 2-methylprop-2-enoate
CID 146421311
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
2-methylprop-2-enoyl (2S)-2-amino-4-methylpentanoate
CID 175101609
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-methylprop-2-enoyloxymethanethioic S-acid
CID 175561499

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate?
The IUPAC name of 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate (CID 91265593) is 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=CC(C)C)C(C)C.
What is the InChIKey of 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate?
The InChIKey is WIGQXCDDAQFEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)7-11(9(3)4)14-12(13)10(5)6/h7-9H,5H2,1-4,6H3.
What are the key properties of 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate?
2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-en-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 91265593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).