1,4-bis(butan-2-yloxymethoxy)benzene;phenol

C22H32O5 — CID 161493594

IUPAC1,4-bis(butan-2-yloxymethoxy)benzene;phenol
SMILESCCC(C)OCOc1ccc(OCOC(C)CC)cc1.Oc1ccccc1
InChIInChI=1S/C16H26O4.C6H6O/c1-5-13(3)17-11-19-15-7-9-16(10-8-15)20-12-18-14(4)6-2;7-6-4-2-1-3-5-6/h7-10,13-14H,5-6,11-12H2,1-4H3;1-5,7H
InChIKeyWFXKYPGVLZWMCA-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.38
Rot. Bonds10

About 1,4-bis(butan-2-yloxymethoxy)benzene;phenol

1,4-bis(butan-2-yloxymethoxy)benzene;phenol (PubChem CID 161493594) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 1,4-bis(butan-2-yloxymethoxy)benzene;phenol.

Molecular Properties

Compound Name1,4-bis(butan-2-yloxymethoxy)benzene;phenol
PubChem CID161493594
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name1,4-bis(butan-2-yloxymethoxy)benzene;phenol
SMILESCCC(C)OCOc1ccc(OCOC(C)CC)cc1.Oc1ccccc1
InChIInChI=1S/C16H26O4.C6H6O/c1-5-13(3)17-11-19-15-7-9-16(10-8-15)20-12-18-14(4)6-2;7-6-4-2-1-3-5-6/h7-10,13-14H,5-6,11-12H2,1-4H3;1-5,7H
InChIKeyWFXKYPGVLZWMCA-UHFFFAOYSA-N
XLogP5.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibutoxybenzene;phenol
CID 174756360
1-ethoxy-4-phenylbenzene;phenol
CID 174652155
2-butan-2-yloxyethoxybenzene;2-(2-methoxyethoxy)butane
CID 91062489
butan-2-yloxymethylbenzene;ethane
CID 161043537
ethane;ethanol;phenol
CID 90945596
ethane;ethanol;phenol
CID 90921217
1,2-bis(butan-2-yloxymethyl)benzene
CID 21285753
benzene;phenol;propane
CID 157176896
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
diphenyl-[4-(propan-2-yloxymethoxy)phenyl]sulfanium
CID 59584325
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073
methanol;phenol;propane
CID 91268562

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(butan-2-yloxymethoxy)benzene;phenol?
The IUPAC name of 1,4-bis(butan-2-yloxymethoxy)benzene;phenol (CID 161493594) is 1,4-bis(butan-2-yloxymethoxy)benzene;phenol.
What is the SMILES notation for 1,4-bis(butan-2-yloxymethoxy)benzene;phenol?
The canonical SMILES for 1,4-bis(butan-2-yloxymethoxy)benzene;phenol is CCC(C)OCOc1ccc(OCOC(C)CC)cc1.Oc1ccccc1.
What is the InChIKey of 1,4-bis(butan-2-yloxymethoxy)benzene;phenol?
The InChIKey is WFXKYPGVLZWMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C6H6O/c1-5-13(3)17-11-19-15-7-9-16(10-8-15)20-12-18-14(4)6-2;7-6-4-2-1-3-5-6/h7-10,13-14H,5-6,11-12H2,1-4H3;1-5,7H.
What are the key properties of 1,4-bis(butan-2-yloxymethoxy)benzene;phenol?
1,4-bis(butan-2-yloxymethoxy)benzene;phenol has a molecular weight of 376.49 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(butan-2-yloxymethoxy)benzene;phenol is sourced from PubChem (CID 161493594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).