5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene

C23H30O7 — CID 118105806

IUPAC5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=C(CC=C(C)C(=O)O)C(=O)OCCO.C=Cc1ccccc1
InChIInChI=1S/C10H14O5.C8H8.C5H8O2/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h3,11H,2,4-6H2,1H3,(H,12,13);2-7H,1H2;1H2,2-3H3
InChIKeyHUKFELFIWORYIN-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.56
Rot. Bonds8

About 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene

5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene (PubChem CID 118105806) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Name5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
PubChem CID118105806
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=C(CC=C(C)C(=O)O)C(=O)OCCO.C=Cc1ccccc1
InChIInChI=1S/C10H14O5.C8H8.C5H8O2/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h3,11H,2,4-6H2,1H3,(H,12,13);2-7H,1H2;1H2,2-3H3
InChIKeyHUKFELFIWORYIN-UHFFFAOYSA-N
XLogP3.56
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 88632469
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 87698899
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 173183702
(E)-2-methylbut-2-enamide;methyl 2-methylprop-2-enoate;styrene
CID 23364974
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
2-(2-hydroxyethoxy)ethanol;2-methylbut-2-enoic acid;bis(2-methylprop-2-enoic acid);styrene
CID 67644333
tert-butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70370105
(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 173200014

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene?
The IUPAC name of 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene (CID 118105806) is 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OC.C=C(CC=C(C)C(=O)O)C(=O)OCCO.C=Cc1ccccc1.
What is the InChIKey of 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene?
The InChIKey is HUKFELFIWORYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C8H8.C5H8O2/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h3,11H,2,4-6H2,1H3,(H,12,13);2-7H,1H2;1H2,2-3H3.
What are the key properties of 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene?
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene has a molecular weight of 418.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 118105806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).