(E)-icos-11-enoic acid;hydrate

C20H40O3 — CID 163207099

IUPAC(E)-icos-11-enoic acid;hydrate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)O.O
InChIInChI=1S/C20H38O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h9-10H,2-8,11-19H2,1H3,(H,21,22);1H2/b10-9+;
InChIKeyRCQDALQVJIZALJ-RRABGKBLSA-N
MW328.54 g/mol
LogP6.06
Rot. Bonds17

About (E)-icos-11-enoic acid;hydrate

(E)-icos-11-enoic acid;hydrate (PubChem CID 163207099) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is (E)-icos-11-enoic acid;hydrate.

Molecular Properties

Compound Name(E)-icos-11-enoic acid;hydrate
PubChem CID163207099
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name(E)-icos-11-enoic acid;hydrate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)O.O
InChIInChI=1S/C20H38O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h9-10H,2-8,11-19H2,1H3,(H,21,22);1H2/b10-9+;
InChIKeyRCQDALQVJIZALJ-RRABGKBLSA-N
XLogP6.06
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-icos-11-enoic acid;hydrate?
The IUPAC name of (E)-icos-11-enoic acid;hydrate (CID 163207099) is (E)-icos-11-enoic acid;hydrate.
What is the SMILES notation for (E)-icos-11-enoic acid;hydrate?
The canonical SMILES for (E)-icos-11-enoic acid;hydrate is CCCCCCCC/C=C/CCCCCCCCCC(=O)O.O.
What is the InChIKey of (E)-icos-11-enoic acid;hydrate?
The InChIKey is RCQDALQVJIZALJ-RRABGKBLSA-N. The full InChI is InChI=1S/C20H38O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h9-10H,2-8,11-19H2,1H3,(H,21,22);1H2/b10-9+;.
What are the key properties of (E)-icos-11-enoic acid;hydrate?
(E)-icos-11-enoic acid;hydrate has a molecular weight of 328.54 g/mol, XLogP of 6.06, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-icos-11-enoic acid;hydrate is sourced from PubChem (CID 163207099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).