1-chloroicosane;phosphoric acid

C20H44ClO4P — CID 174813023

IUPAC1-chloroicosane;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCCCCCl.O=P(O)(O)O
InChIInChI=1S/C20H41Cl.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-5(2,3)4/h2-20H2,1H3;(H3,1,2,3,4)
InChIKeyMQZUXQRUFPLDPY-UHFFFAOYSA-N
MW415.00 g/mol
LogP7.34
Rot. Bonds18

About 1-chloroicosane;phosphoric acid

1-chloroicosane;phosphoric acid (PubChem CID 174813023) has the molecular formula C20H44ClO4P and a molecular weight of 415.00 g/mol. Its IUPAC name is 1-chloroicosane;phosphoric acid.

Molecular Properties

Compound Name1-chloroicosane;phosphoric acid
PubChem CID174813023
Molecular FormulaC20H44ClO4P
Molecular Weight415.00 g/mol
Exact Mass414.27
IUPAC Name1-chloroicosane;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCCCCCl.O=P(O)(O)O
InChIInChI=1S/C20H41Cl.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-5(2,3)4/h2-20H2,1H3;(H3,1,2,3,4)
InChIKeyMQZUXQRUFPLDPY-UHFFFAOYSA-N
XLogP7.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.00
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dodecane;phosphoric acid
CID 88801558
1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;pentadecane
CID 174295582
1-chlorooctane;sulfuryl dichloride
CID 174404842
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
CID 87162953
CID 87162953
1-chloropentane;sulfurochloridic acid
CID 174930042
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736

Frequently Asked Questions

What is the IUPAC name of 1-chloroicosane;phosphoric acid?
The IUPAC name of 1-chloroicosane;phosphoric acid (CID 174813023) is 1-chloroicosane;phosphoric acid.
What is the SMILES notation for 1-chloroicosane;phosphoric acid?
The canonical SMILES for 1-chloroicosane;phosphoric acid is CCCCCCCCCCCCCCCCCCCCCl.O=P(O)(O)O.
What is the InChIKey of 1-chloroicosane;phosphoric acid?
The InChIKey is MQZUXQRUFPLDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41Cl.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-5(2,3)4/h2-20H2,1H3;(H3,1,2,3,4).
What are the key properties of 1-chloroicosane;phosphoric acid?
1-chloroicosane;phosphoric acid has a molecular weight of 415.00 g/mol, XLogP of 7.34, 18 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroicosane;phosphoric acid is sourced from PubChem (CID 174813023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).