4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene

C22H28O6 — CID 87703422

IUPAC4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene
SMILESC=C(C=C(C)C(=O)O)C(=O)OCCCC.C=CC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C11H16O4.C8H8.C3H4O2/c1-4-5-6-15-11(14)9(3)7-8(2)10(12)13;1-2-8-6-4-3-5-7-8;1-2-3(4)5/h7H,3-6H2,1-2H3,(H,12,13);2-7H,1H2;2H,1H2,(H,4,5)
InChIKeyFCKNKRAMPGBIQF-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.50
Rot. Bonds8

About 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene

4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene (PubChem CID 87703422) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene.

Molecular Properties

Compound Name4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene
PubChem CID87703422
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene
SMILESC=C(C=C(C)C(=O)O)C(=O)OCCCC.C=CC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C11H16O4.C8H8.C3H4O2/c1-4-5-6-15-11(14)9(3)7-8(2)10(12)13;1-2-8-6-4-3-5-7-8;1-2-3(4)5/h7H,3-6H2,1-2H3,(H,12,13);2-7H,1H2;2H,1H2,(H,4,5)
InChIKeyFCKNKRAMPGBIQF-UHFFFAOYSA-N
XLogP4.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 70224354
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
butyl prop-2-enoate;styrene
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CID 87773921
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CID 70469548
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CID 160851195
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CID 70120047

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene?
The IUPAC name of 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene (CID 87703422) is 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene.
What is the SMILES notation for 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene?
The canonical SMILES for 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene is C=C(C=C(C)C(=O)O)C(=O)OCCCC.C=CC(=O)O.C=Cc1ccccc1.
What is the InChIKey of 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene?
The InChIKey is FCKNKRAMPGBIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.C8H8.C3H4O2/c1-4-5-6-15-11(14)9(3)7-8(2)10(12)13;1-2-8-6-4-3-5-7-8;1-2-3(4)5/h7H,3-6H2,1-2H3,(H,12,13);2-7H,1H2;2H,1H2,(H,4,5).
What are the key properties of 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene?
4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene has a molecular weight of 388.46 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene is sourced from PubChem (CID 87703422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).