2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid

C13H18O6 — CID 66923844

IUPAC2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1(OCCO)C=CC(OCCO)=CC1
InChIInChI=1S/C13H18O6/c1-10(12(16)17)13(19-9-7-15)4-2-11(3-5-13)18-8-6-14/h2-4,14-15H,1,5-9H2,(H,16,17)
InChIKeyFKFGBUXJHAVTRG-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.23
Rot. Bonds8

About 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid

2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid (PubChem CID 66923844) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid
PubChem CID66923844
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1(OCCO)C=CC(OCCO)=CC1
InChIInChI=1S/C13H18O6/c1-10(12(16)17)13(19-9-7-15)4-2-11(3-5-13)18-8-6-14/h2-4,14-15H,1,5-9H2,(H,16,17)
InChIKeyFKFGBUXJHAVTRG-UHFFFAOYSA-N
XLogP0.23
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid (CID 66923844) is 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid is C=C(C(=O)O)C1(OCCO)C=CC(OCCO)=CC1.
What is the InChIKey of 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The InChIKey is FKFGBUXJHAVTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-10(12(16)17)13(19-9-7-15)4-2-11(3-5-13)18-8-6-14/h2-4,14-15H,1,5-9H2,(H,16,17).
What are the key properties of 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid has a molecular weight of 270.28 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 66923844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).