2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane

C12H24ClO3P — CID 23280586

IUPAC2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane
SMILESCCCCCC(Cl)COP1OCC(C)(C)CO1
InChIInChI=1S/C12H24ClO3P/c1-4-5-6-7-11(13)8-14-17-15-9-12(2,3)10-16-17/h11H,4-10H2,1-3H3
InChIKeyNIAUOYVLXWIJKM-UHFFFAOYSA-N
MW282.75 g/mol
LogP4.49
Rot. Bonds7

About 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane

2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane (PubChem CID 23280586) has the molecular formula C12H24ClO3P and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane.

Molecular Properties

Compound Name2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane
PubChem CID23280586
Molecular FormulaC12H24ClO3P
Molecular Weight282.75 g/mol
Exact Mass282.12
IUPAC Name2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane
SMILESCCCCCC(Cl)COP1OCC(C)(C)CO1
InChIInChI=1S/C12H24ClO3P/c1-4-5-6-7-11(13)8-14-17-15-9-12(2,3)10-16-17/h11H,4-10H2,1-3H3
InChIKeyNIAUOYVLXWIJKM-UHFFFAOYSA-N
XLogP4.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-butoxy-5,5-dimethyl-1,3,2-dioxaphosphinane
CID 549749
2-[2,2-bis(chloromethyl)-3-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]propoxy]-5,5-dimethyl-1,3,2-dioxaphosphinane
CID 143058585
17-chlorotritriacontane
CID 87852962
2-chloro-1-methoxyhexane
CID 13146998
3-chlorohenicosane
CID 87067964
4-chloropentadecane
CID 63459834
3-chlorohexadecane
CID 63459281
4-chlorotridecane
CID 63460920
2-chloro-1-fluorosulfonyloxyheptane
CID 13379097
12-chlorooctacosane;N-methylmethanamine
CID 122611467
(2S)-1,2-dichlorododecane
CID 98052710
9-chlorohexacosane;N-methylmethanamine
CID 122613288

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane?
The IUPAC name of 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane (CID 23280586) is 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane.
What is the SMILES notation for 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane?
The canonical SMILES for 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane is CCCCCC(Cl)COP1OCC(C)(C)CO1.
What is the InChIKey of 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane?
The InChIKey is NIAUOYVLXWIJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClO3P/c1-4-5-6-7-11(13)8-14-17-15-9-12(2,3)10-16-17/h11H,4-10H2,1-3H3.
What are the key properties of 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane?
2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane has a molecular weight of 282.75 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroheptoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane is sourced from PubChem (CID 23280586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).