docosakis(hex-2-enoic acid);phosphane

C132H223O44P — CID 174896095

IUPACdocosakis(hex-2-enoic acid);phosphane
SMILESCCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.P
InChIInChI=1S/22C6H10O2.H3P/c22*1-2-3-4-5-6(7)8;/h22*4-5H,2-3H2,1H3,(H,7,8);1H3
InChIKeyIUOYASDBNKBJEO-UHFFFAOYSA-N
MW2545.17 g/mol
LogP31.46
Rot. Bonds66

About docosakis(hex-2-enoic acid);phosphane

docosakis(hex-2-enoic acid);phosphane (PubChem CID 174896095) has the molecular formula C132H223O44P and a molecular weight of 2545.17 g/mol. Its IUPAC name is docosakis(hex-2-enoic acid);phosphane.

Molecular Properties

Compound Namedocosakis(hex-2-enoic acid);phosphane
PubChem CID174896095
Molecular FormulaC132H223O44P
Molecular Weight2545.17 g/mol
Exact Mass2543.49
IUPAC Namedocosakis(hex-2-enoic acid);phosphane
SMILESCCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.P
InChIInChI=1S/22C6H10O2.H3P/c22*1-2-3-4-5-6(7)8;/h22*4-5H,2-3H2,1H3,(H,7,8);1H3
InChIKeyIUOYASDBNKBJEO-UHFFFAOYSA-N
XLogP31.46
TPSA820.60 Ų
H-Bond Donors22
H-Bond Acceptors22
Rotatable Bonds66
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002545.17
LogP ≤ 531.46
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

(E)-hex-2-enoic acid
CID 5282707
(Z)-oct-2-enoic acid
CID 5282713
CID 158204021
CID 158204021
zinc;hept-2-enoic acid;oxygen(2-)
CID 160568459
(E)-oct-2-enoic acid;zirconium
CID 89456417
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858
iron;(E)-oct-2-enoic acid
CID 89456364
undec-2-enoic acid
CID 519180
(4E,7E)-undeca-4,7-dien-6-one
CID 23366329
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
cyclopentane;(E)-hept-2-enoic acid
CID 66887361

Frequently Asked Questions

What is the IUPAC name of docosakis(hex-2-enoic acid);phosphane?
The IUPAC name of docosakis(hex-2-enoic acid);phosphane (CID 174896095) is docosakis(hex-2-enoic acid);phosphane.
What is the SMILES notation for docosakis(hex-2-enoic acid);phosphane?
The canonical SMILES for docosakis(hex-2-enoic acid);phosphane is CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.CCCC=CC(=O)O.P.
What is the InChIKey of docosakis(hex-2-enoic acid);phosphane?
The InChIKey is IUOYASDBNKBJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/22C6H10O2.H3P/c22*1-2-3-4-5-6(7)8;/h22*4-5H,2-3H2,1H3,(H,7,8);1H3.
What are the key properties of docosakis(hex-2-enoic acid);phosphane?
docosakis(hex-2-enoic acid);phosphane has a molecular weight of 2545.17 g/mol, XLogP of 31.46, 66 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for docosakis(hex-2-enoic acid);phosphane is sourced from PubChem (CID 174896095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).