1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid

C16H31O8P — CID 69028004

IUPAC1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid
SMILESCCCCOCCCC.COc1cc(CO)ccc1O.O=P(O)(O)O
InChIInChI=1S/C8H10O3.C8H18O.H3O4P/c1-11-8-4-6(5-9)2-3-7(8)10;1-3-5-7-9-8-6-4-2;1-5(2,3)4/h2-4,9-10H,5H2,1H3;3-8H2,1-2H3;(H3,1,2,3,4)
InChIKeyGKIJMHFCDRPEAJ-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.57
Rot. Bonds8

About 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid

1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid (PubChem CID 69028004) has the molecular formula C16H31O8P and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid.

Molecular Properties

Compound Name1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid
PubChem CID69028004
Molecular FormulaC16H31O8P
Molecular Weight382.39 g/mol
Exact Mass382.18
IUPAC Name1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid
SMILESCCCCOCCCC.COc1cc(CO)ccc1O.O=P(O)(O)O
InChIInChI=1S/C8H10O3.C8H18O.H3O4P/c1-11-8-4-6(5-9)2-3-7(8)10;1-3-5-7-9-8-6-4-2;1-5(2,3)4/h2-4,9-10H,5H2,1H3;3-8H2,1-2H3;(H3,1,2,3,4)
InChIKeyGKIJMHFCDRPEAJ-UHFFFAOYSA-N
XLogP2.57
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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4-[3-(2-hydroxyethoxy)propyl]-2-methoxyphenol
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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid?
The IUPAC name of 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid (CID 69028004) is 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid.
What is the SMILES notation for 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid?
The canonical SMILES for 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid is CCCCOCCCC.COc1cc(CO)ccc1O.O=P(O)(O)O.
What is the InChIKey of 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid?
The InChIKey is GKIJMHFCDRPEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C8H18O.H3O4P/c1-11-8-4-6(5-9)2-3-7(8)10;1-3-5-7-9-8-6-4-2;1-5(2,3)4/h2-4,9-10H,5H2,1H3;3-8H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid?
1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid has a molecular weight of 382.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid is sourced from PubChem (CID 69028004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).