5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene

C19H24O4 — CID 66955990

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene
SMILESC=C(CC=CC(=O)O)C(=O)OC(C)(C)C.C=Cc1ccccc1
InChIInChI=1S/C11H16O4.C8H8/c1-8(6-5-7-9(12)13)10(14)15-11(2,3)4;1-2-8-6-4-3-5-7-8/h5,7H,1,6H2,2-4H3,(H,12,13);2-7H,1H2
InChIKeyLIGKQUOVLQVYIT-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.24
Rot. Bonds5

About 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene

5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene (PubChem CID 66955990) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene
PubChem CID66955990
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene
SMILESC=C(CC=CC(=O)O)C(=O)OC(C)(C)C.C=Cc1ccccc1
InChIInChI=1S/C11H16O4.C8H8/c1-8(6-5-7-9(12)13)10(14)15-11(2,3)4;1-2-8-6-4-3-5-7-8/h5,7H,1,6H2,2-4H3,(H,12,13);2-7H,1H2
InChIKeyLIGKQUOVLQVYIT-UHFFFAOYSA-N
XLogP4.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Linalyl cinnamate
CID 5355858
Isoamyl Cinnamate
CID 5273467
Butyl Cinnamate
CID 5273465
Cinnamyl butyrate
CID 5355254
Heptyl Cinnamate
CID 6435839
2-Propenoic acid, 3-phenyl-, pentyl ester
CID 97841
2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)-
CID 5367766
alpha-Methylcinnamic acid
CID 637817
Ethyl 3-oxo-2-(phenylmethylene)butanoate
CID 249817
Terpinyl cinnamate
CID 20838599
Citronellyl cinnamate
CID 6437720
Asnipyrone A
CID 53483955

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene (CID 66955990) is 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene is C=C(CC=CC(=O)O)C(=O)OC(C)(C)C.C=Cc1ccccc1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene?
The InChIKey is LIGKQUOVLQVYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.C8H8/c1-8(6-5-7-9(12)13)10(14)15-11(2,3)4;1-2-8-6-4-3-5-7-8/h5,7H,1,6H2,2-4H3,(H,12,13);2-7H,1H2.
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene?
5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene has a molecular weight of 316.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene is sourced from PubChem (CID 66955990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).