1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol

C21H44O7 — CID 139705617

IUPAC1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol
SMILESCCC(C)OC(OC(C)C(C)O)C(C)(C)C(O)(OC(C)CC)OC(C)C(C)O
InChIInChI=1S/C21H44O7/c1-11-13(3)25-19(26-17(7)15(5)22)20(9,10)21(24,27-14(4)12-2)28-18(8)16(6)23/h13-19,22-24H,11-12H2,1-10H3
InChIKeyKYYSEIWOERHADS-UHFFFAOYSA-N
MW408.58 g/mol
LogP3.19
Rot. Bonds14

About 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol

1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol (PubChem CID 139705617) has the molecular formula C21H44O7 and a molecular weight of 408.58 g/mol. Its IUPAC name is 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol
PubChem CID139705617
Molecular FormulaC21H44O7
Molecular Weight408.58 g/mol
Exact Mass408.31
IUPAC Name1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol
SMILESCCC(C)OC(OC(C)C(C)O)C(C)(C)C(O)(OC(C)CC)OC(C)C(C)O
InChIInChI=1S/C21H44O7/c1-11-13(3)25-19(26-17(7)15(5)22)20(9,10)21(24,27-14(4)12-2)28-18(8)16(6)23/h13-19,22-24H,11-12H2,1-10H3
InChIKeyKYYSEIWOERHADS-UHFFFAOYSA-N
XLogP3.19
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol with MolForge

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Related Compounds

2-(3-hydroxybutan-2-yloxy)butane-2,3-diol
CID 89306364
(1R)-1-[(2R)-butan-2-yl]oxypropan-1-ol
CID 88904720
2-butan-2-yloxy-N-tert-butylpropanamide
CID 134316359
2-butan-2-yloxybutane;ethanol
CID 88614162
2-[1-butan-2-yloxy-1-[1,1-di(butan-2-yloxy)ethoxy]ethoxy]butane
CID 87588712
1-[(2S)-butan-2-yl]oxy-2,2-dimethoxyethanol
CID 144754993
3-[3-[3-[3-[3-(3-hydroxybutan-2-yloxy)butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-ol
CID 21495812
azane;2-butan-2-yloxybutane
CID 87187028
3-(2,2-dimethylpropoxy)butan-2-ol
CID 551306
2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid
CID 18003204
2,3-di(butan-2-yloxy)butanedioic acid
CID 87883512
3-methylpentan-2-ol;3-methylpentan-3-ol
CID 158561904

Frequently Asked Questions

What is the IUPAC name of 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol?
The IUPAC name of 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol (CID 139705617) is 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol is CCC(C)OC(OC(C)C(C)O)C(C)(C)C(O)(OC(C)CC)OC(C)C(C)O.
What is the InChIKey of 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol?
The InChIKey is KYYSEIWOERHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O7/c1-11-13(3)25-19(26-17(7)15(5)22)20(9,10)21(24,27-14(4)12-2)28-18(8)16(6)23/h13-19,22-24H,11-12H2,1-10H3.
What are the key properties of 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol?
1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol has a molecular weight of 408.58 g/mol, XLogP of 3.19, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(butan-2-yloxy)-1,3-bis(3-hydroxybutan-2-yloxy)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 139705617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).