butyl dihexyl phosphate

C16H35O4P — CID 22497695

IUPACbutyl dihexyl phosphate
SMILESCCCCCCOP(=O)(OCCCC)OCCCCCC
InChIInChI=1S/C16H35O4P/c1-4-7-10-12-15-19-21(17,18-14-9-6-3)20-16-13-11-8-5-2/h4-16H2,1-3H3
InChIKeyKXRDCTOXSGAUJA-UHFFFAOYSA-N
MW322.43 g/mol
LogP6.11
Rot. Bonds16

About butyl dihexyl phosphate

butyl dihexyl phosphate (PubChem CID 22497695) has the molecular formula C16H35O4P and a molecular weight of 322.43 g/mol. Its IUPAC name is butyl dihexyl phosphate.

Molecular Properties

Compound Namebutyl dihexyl phosphate
PubChem CID22497695
Molecular FormulaC16H35O4P
Molecular Weight322.43 g/mol
Exact Mass322.23
IUPAC Namebutyl dihexyl phosphate
SMILESCCCCCCOP(=O)(OCCCC)OCCCCCC
InChIInChI=1S/C16H35O4P/c1-4-7-10-12-15-19-21(17,18-14-9-6-3)20-16-13-11-8-5-2/h4-16H2,1-3H3
InChIKeyKXRDCTOXSGAUJA-UHFFFAOYSA-N
XLogP6.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl decyl phosphate
CID 19784867
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
tributyl phosphate;trihydrochloride
CID 173157313
terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
tris(3-pentadecoxypropyl) phosphate
CID 126525532
azane;didodecyl ethyl phosphate
CID 170436215

Frequently Asked Questions

What is the IUPAC name of butyl dihexyl phosphate?
The IUPAC name of butyl dihexyl phosphate (CID 22497695) is butyl dihexyl phosphate.
What is the SMILES notation for butyl dihexyl phosphate?
The canonical SMILES for butyl dihexyl phosphate is CCCCCCOP(=O)(OCCCC)OCCCCCC.
What is the InChIKey of butyl dihexyl phosphate?
The InChIKey is KXRDCTOXSGAUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P/c1-4-7-10-12-15-19-21(17,18-14-9-6-3)20-16-13-11-8-5-2/h4-16H2,1-3H3.
What are the key properties of butyl dihexyl phosphate?
butyl dihexyl phosphate has a molecular weight of 322.43 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl dihexyl phosphate is sourced from PubChem (CID 22497695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).