3-di(hexan-3-yl)phosphoryloxyhexane

C18H39O2P — CID 175211206

IUPAC3-di(hexan-3-yl)phosphoryloxyhexane
SMILESCCCC(CC)OP(=O)(C(CC)CCC)C(CC)CCC
InChIInChI=1S/C18H39O2P/c1-7-13-16(10-4)20-21(19,17(11-5)14-8-2)18(12-6)15-9-3/h16-18H,7-15H2,1-6H3
InChIKeyMHELNTZNRFOKHT-UHFFFAOYSA-N
MW318.48 g/mol
LogP7.02
Rot. Bonds13

About 3-di(hexan-3-yl)phosphoryloxyhexane

3-di(hexan-3-yl)phosphoryloxyhexane (PubChem CID 175211206) has the molecular formula C18H39O2P and a molecular weight of 318.48 g/mol. Its IUPAC name is 3-di(hexan-3-yl)phosphoryloxyhexane.

Molecular Properties

Compound Name3-di(hexan-3-yl)phosphoryloxyhexane
PubChem CID175211206
Molecular FormulaC18H39O2P
Molecular Weight318.48 g/mol
Exact Mass318.27
IUPAC Name3-di(hexan-3-yl)phosphoryloxyhexane
SMILESCCCC(CC)OP(=O)(C(CC)CCC)C(CC)CCC
InChIInChI=1S/C18H39O2P/c1-7-13-16(10-4)20-21(19,17(11-5)14-8-2)18(12-6)15-9-3/h16-18H,7-15H2,1-6H3
InChIKeyMHELNTZNRFOKHT-UHFFFAOYSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trihexan-3-yl phosphate
CID 22497582
diheptan-4-yl hydrogen phosphate
CID 22497552
heptan-4-yl dihydrogen phosphate
CID 18763997
di(hexan-3-yl)phosphinic acid
CID 141467079
trioctan-3-yl phosphate
CID 22497520
hexan-3-yloxy(oxo)phosphanium
CID 123426808
disodium;octan-3-yl phosphate
CID 87948378
1-hydroxypropyl(octan-4-yloxy)phosphinic acid
CID 88818158
copper;octan-3-yl dihydrogen phosphate
CID 174493101
henicosan-4-yl dihydrogen phosphate
CID 175269897
3-[methoxy(methyl)phosphoryl]oxyoctane
CID 170850834
didecan-3-yl hydrogen phosphate
CID 22497654

Frequently Asked Questions

What is the IUPAC name of 3-di(hexan-3-yl)phosphoryloxyhexane?
The IUPAC name of 3-di(hexan-3-yl)phosphoryloxyhexane (CID 175211206) is 3-di(hexan-3-yl)phosphoryloxyhexane.
What is the SMILES notation for 3-di(hexan-3-yl)phosphoryloxyhexane?
The canonical SMILES for 3-di(hexan-3-yl)phosphoryloxyhexane is CCCC(CC)OP(=O)(C(CC)CCC)C(CC)CCC.
What is the InChIKey of 3-di(hexan-3-yl)phosphoryloxyhexane?
The InChIKey is MHELNTZNRFOKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O2P/c1-7-13-16(10-4)20-21(19,17(11-5)14-8-2)18(12-6)15-9-3/h16-18H,7-15H2,1-6H3.
What are the key properties of 3-di(hexan-3-yl)phosphoryloxyhexane?
3-di(hexan-3-yl)phosphoryloxyhexane has a molecular weight of 318.48 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-di(hexan-3-yl)phosphoryloxyhexane is sourced from PubChem (CID 175211206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).