2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid

C23H42O5 — CID 88522335

IUPAC2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid
SMILESC=CC(=O)OC(CCCCCCCC)C(CCCCCCCC)OCC(=O)O
InChIInChI=1S/C23H42O5/c1-4-7-9-11-13-15-17-20(27-19-22(24)25)21(28-23(26)6-3)18-16-14-12-10-8-5-2/h6,20-21H,3-5,7-19H2,1-2H3,(H,24,25)
InChIKeyFHSPOPKHGBJDRP-UHFFFAOYSA-N
MW398.58 g/mol
LogP6.06
Rot. Bonds20

About 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid

2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid (PubChem CID 88522335) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid.

Molecular Properties

Compound Name2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid
PubChem CID88522335
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid
SMILESC=CC(=O)OC(CCCCCCCC)C(CCCCCCCC)OCC(=O)O
InChIInChI=1S/C23H42O5/c1-4-7-9-11-13-15-17-20(27-19-22(24)25)21(28-23(26)6-3)18-16-14-12-10-8-5-2/h6,20-21H,3-5,7-19H2,1-2H3,(H,24,25)
InChIKeyFHSPOPKHGBJDRP-UHFFFAOYSA-N
XLogP6.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
octadecan-6-yl prop-2-enoate
CID 91523695
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate
CID 174315980
1-hydroxyoctyl prop-2-enoate
CID 22340227
tridecan-5-yl prop-2-enoate
CID 141073146
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
1-iodotridecyl prop-2-enoate
CID 90218413
pentadecan-4-yl prop-2-enoate
CID 543287
dodecan-3-yl prop-2-enoate
CID 543279

Frequently Asked Questions

What is the IUPAC name of 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid?
The IUPAC name of 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid (CID 88522335) is 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid.
What is the SMILES notation for 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid?
The canonical SMILES for 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid is C=CC(=O)OC(CCCCCCCC)C(CCCCCCCC)OCC(=O)O.
What is the InChIKey of 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid?
The InChIKey is FHSPOPKHGBJDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-4-7-9-11-13-15-17-20(27-19-22(24)25)21(28-23(26)6-3)18-16-14-12-10-8-5-2/h6,20-21H,3-5,7-19H2,1-2H3,(H,24,25).
What are the key properties of 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid?
2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid has a molecular weight of 398.58 g/mol, XLogP of 6.06, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid is sourced from PubChem (CID 88522335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).