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

C14H20O7 — CID 122471335

IUPAC5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC=CC(=O)O)C(=O)OCCO
InChIInChI=1S/C9H12O5.C5H8O2/c1-7(3-2-4-8(11)12)9(13)14-6-5-10;1-4(2)5(6)7-3/h2,4,10H,1,3,5-6H2,(H,11,12);1H2,2-3H3
InChIKeyXLJVIWXVRMCVEI-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.84
Rot. Bonds7

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

5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate (PubChem CID 122471335) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
PubChem CID122471335
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC=CC(=O)O)C(=O)OCCO
InChIInChI=1S/C9H12O5.C5H8O2/c1-7(3-2-4-8(11)12)9(13)14-6-5-10;1-4(2)5(6)7-3/h2,4,10H,1,3,5-6H2,(H,11,12);1H2,2-3H3
InChIKeyXLJVIWXVRMCVEI-UHFFFAOYSA-N
XLogP0.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.84
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

2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
CID 54392979
3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
CID 118105806
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 87698899
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
hept-2-enoic acid;methyl 2-methylprop-2-enoate
CID 87141378
methyl 2-methylprop-2-enoate;5,5,5-trifluoropent-2-enoic acid
CID 87690225
methyl 6-amino-2-methylidene-6-oxohex-4-enoate
CID 87184506
(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 6450049
but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 3082804
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate (CID 122471335) is 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(CC=CC(=O)O)C(=O)OCCO.
What is the InChIKey of 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate?
The InChIKey is XLJVIWXVRMCVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5.C5H8O2/c1-7(3-2-4-8(11)12)9(13)14-6-5-10;1-4(2)5(6)7-3/h2,4,10H,1,3,5-6H2,(H,11,12);1H2,2-3H3.
What are the key properties of 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate?
5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 122471335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).