3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol

C17H36O7 — CID 129234449

IUPAC3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol
SMILESCCCCOCC(COCCCO)(COCCCO)OCCCO
InChIInChI=1S/C17H36O7/c1-2-3-10-21-14-17(24-13-6-9-20,15-22-11-4-7-18)16-23-12-5-8-19/h18-20H,2-16H2,1H3
InChIKeyMIKJYESFTYCARA-UHFFFAOYSA-N
MW352.47 g/mol
LogP0.74
Rot. Bonds19

About 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol

3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol (PubChem CID 129234449) has the molecular formula C17H36O7 and a molecular weight of 352.47 g/mol. Its IUPAC name is 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol
PubChem CID129234449
Molecular FormulaC17H36O7
Molecular Weight352.47 g/mol
Exact Mass352.25
IUPAC Name3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol
SMILESCCCCOCC(COCCCO)(COCCCO)OCCCO
InChIInChI=1S/C17H36O7/c1-2-3-10-21-14-17(24-13-6-9-20,15-22-11-4-7-18)16-23-12-5-8-19/h18-20H,2-16H2,1H3
InChIKeyMIKJYESFTYCARA-UHFFFAOYSA-N
XLogP0.74
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
butan-1-ol;1-butoxybutane
CID 19700093
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
2-butoxyethanol
CID 8133
acetic acid;3-butoxypropan-1-ol
CID 71441465
1,1,2-tributoxyethanol
CID 3022905
3-[3-(3-propoxypropoxy)propoxy]propan-1-ol
CID 4249185
3-[3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-(3-phenylpropoxy)propoxy]propan-1-ol
CID 101186612
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
3-[3-[(2-methylpropan-2-yl)oxy]propoxy]propan-1-ol
CID 4077517
9-nonoxynonan-1-ol
CID 57318642

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol?
The IUPAC name of 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol (CID 129234449) is 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol.
What is the SMILES notation for 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol?
The canonical SMILES for 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol is CCCCOCC(COCCCO)(COCCCO)OCCCO.
What is the InChIKey of 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol?
The InChIKey is MIKJYESFTYCARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O7/c1-2-3-10-21-14-17(24-13-6-9-20,15-22-11-4-7-18)16-23-12-5-8-19/h18-20H,2-16H2,1H3.
What are the key properties of 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol?
3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol has a molecular weight of 352.47 g/mol, XLogP of 0.74, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol is sourced from PubChem (CID 129234449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).