buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid

C14H20O5 — CID 88632469

IUPACbuta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCO.C=CC=C
InChIInChI=1S/C10H14O5.C4H6/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-3-4-2/h3,11H,2,4-6H2,1H3,(H,12,13);3-4H,1-2H2
InChIKeyAFTQUNQQGSETAQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.86
Rot. Bonds7

About buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid

buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid (PubChem CID 88632469) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
PubChem CID88632469
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namebuta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCO.C=CC=C
InChIInChI=1S/C10H14O5.C4H6/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-3-4-2/h3,11H,2,4-6H2,1H3,(H,12,13);3-4H,1-2H2
InChIKeyAFTQUNQQGSETAQ-UHFFFAOYSA-N
XLogP1.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 173183702
2-methyl-5-(2-octoxyethoxycarbonyl)hexa-2,5-dienoic acid
CID 67600613
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
5-(2-cyclohexylethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
CID 67601188
5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 122471335
4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 70134482
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The IUPAC name of buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid (CID 88632469) is buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCCO.C=CC=C.
What is the InChIKey of buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The InChIKey is AFTQUNQQGSETAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C4H6/c1-7(9(12)13)3-4-8(2)10(14)15-6-5-11;1-3-4-2/h3,11H,2,4-6H2,1H3,(H,12,13);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 88632469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).