3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid

C20H32O4 — CID 160699474

IUPAC3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid
SMILESC=C(C)C(=O)OC=CC(C)(C)C.CC(=CC=CC(C)(C)C)C(=O)O
InChIInChI=1S/2C10H16O2/c1-8(2)9(11)12-7-6-10(3,4)5;1-8(9(11)12)6-5-7-10(2,3)4/h6-7H,1H2,2-5H3;5-7H,1-4H3,(H,11,12)
InChIKeyRQKUPISOEBSAHA-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.29
Rot. Bonds4

About 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid

3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid (PubChem CID 160699474) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid
PubChem CID160699474
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid
SMILESC=C(C)C(=O)OC=CC(C)(C)C.CC(=CC=CC(C)(C)C)C(=O)O
InChIInChI=1S/2C10H16O2/c1-8(2)9(11)12-7-6-10(3,4)5;1-8(9(11)12)6-5-7-10(2,3)4/h6-7H,1H2,2-5H3;5-7H,1-4H3,(H,11,12)
InChIKeyRQKUPISOEBSAHA-UHFFFAOYSA-N
XLogP5.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
[(E)-2-hydroxyprop-1-enyl] 2-methylprop-2-enoate
CID 139627237
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 175238200
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate
CID 173460089
ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
CID 173185262
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
2,2-dimethylbutane;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175215744
(E)-3,3,6,6-tetramethylhept-4-en-2-one
CID 89008676
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
2,6,6-trimethylhepta-2,4-dienylidenetungsten
CID 161472967

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid?
The IUPAC name of 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid (CID 160699474) is 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid.
What is the SMILES notation for 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid?
The canonical SMILES for 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid is C=C(C)C(=O)OC=CC(C)(C)C.CC(=CC=CC(C)(C)C)C(=O)O.
What is the InChIKey of 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid?
The InChIKey is RQKUPISOEBSAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O2/c1-8(2)9(11)12-7-6-10(3,4)5;1-8(9(11)12)6-5-7-10(2,3)4/h6-7H,1H2,2-5H3;5-7H,1-4H3,(H,11,12).
What are the key properties of 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid?
3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid has a molecular weight of 336.47 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-enyl 2-methylprop-2-enoate;2,6,6-trimethylhepta-2,4-dienoic acid is sourced from PubChem (CID 160699474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).