decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol

C29H50O7 — CID 67567591

IUPACdecan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCO.OCCOCCO.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C10H22O.C4H10O3.C3H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11;5-1-3-7-4-2-6;1-3(5)2-4/h1-10H;11H,2-10H2,1H3;5-6H,1-4H2;3-5H,2H2,1H3
InChIKeyLLFPABAANDISBJ-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.95
Rot. Bonds15

About decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol

decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol (PubChem CID 67567591) has the molecular formula C29H50O7 and a molecular weight of 510.71 g/mol. Its IUPAC name is decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol.

Molecular Properties

Compound Namedecan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol
PubChem CID67567591
Molecular FormulaC29H50O7
Molecular Weight510.71 g/mol
Exact Mass510.36
IUPAC Namedecan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCO.OCCOCCO.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C10H22O.C4H10O3.C3H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11;5-1-3-7-4-2-6;1-3(5)2-4/h1-10H;11H,2-10H2,1H3;5-6H,1-4H2;3-5H,2H2,1H3
InChIKeyLLFPABAANDISBJ-UHFFFAOYSA-N
XLogP4.95
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol?
The IUPAC name of decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol (CID 67567591) is decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol.
What is the SMILES notation for decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol?
The canonical SMILES for decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol is CC(O)CO.CCCCCCCCCCO.OCCOCCO.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol?
The InChIKey is LLFPABAANDISBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C10H22O.C4H10O3.C3H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11;5-1-3-7-4-2-6;1-3(5)2-4/h1-10H;11H,2-10H2,1H3;5-6H,1-4H2;3-5H,2H2,1H3.
What are the key properties of decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol?
decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol has a molecular weight of 510.71 g/mol, XLogP of 4.95, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-ol;2-(2-hydroxyethoxy)ethanol;phenoxybenzene;propane-1,2-diol is sourced from PubChem (CID 67567591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).