[5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate

C12H22O5 — CID 89119108

IUPAC[5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(OCCO)C(O)CC
InChIInChI=1S/C12H22O5/c1-3-10(14)11(16-9-7-13)6-5-8-17-12(15)4-2/h4,10-11,13-14H,2-3,5-9H2,1H3
InChIKeyPTKYSVVAVZMEPH-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.64
Rot. Bonds10

About [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate

[5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate (PubChem CID 89119108) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate.

Molecular Properties

Compound Name[5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate
PubChem CID89119108
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(OCCO)C(O)CC
InChIInChI=1S/C12H22O5/c1-3-10(14)11(16-9-7-13)6-5-8-17-12(15)4-2/h4,10-11,13-14H,2-3,5-9H2,1H3
InChIKeyPTKYSVVAVZMEPH-UHFFFAOYSA-N
XLogP0.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate?
The IUPAC name of [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate (CID 89119108) is [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate.
What is the SMILES notation for [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate?
The canonical SMILES for [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate is C=CC(=O)OCCCC(OCCO)C(O)CC.
What is the InChIKey of [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate?
The InChIKey is PTKYSVVAVZMEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-10(14)11(16-9-7-13)6-5-8-17-12(15)4-2/h4,10-11,13-14H,2-3,5-9H2,1H3.
What are the key properties of [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate?
[5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate has a molecular weight of 246.30 g/mol, XLogP of 0.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(2-hydroxyethoxy)heptyl] prop-2-enoate is sourced from PubChem (CID 89119108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).