1,4-dibutoxybenzene;phenol

C20H28O3 — CID 174756360

IUPAC1,4-dibutoxybenzene;phenol
SMILESCCCCOc1ccc(OCCCC)cc1.Oc1ccccc1
InChIInChI=1S/C14H22O2.C6H6O/c1-3-5-11-15-13-7-9-14(10-8-13)16-12-6-4-2;7-6-4-2-1-3-5-6/h7-10H,3-6,11-12H2,1-2H3;1-5,7H
InChIKeyBSLZJANKTAIBGW-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.44
Rot. Bonds8

About 1,4-dibutoxybenzene;phenol

1,4-dibutoxybenzene;phenol (PubChem CID 174756360) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1,4-dibutoxybenzene;phenol.

Molecular Properties

Compound Name1,4-dibutoxybenzene;phenol
PubChem CID174756360
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1,4-dibutoxybenzene;phenol
SMILESCCCCOc1ccc(OCCCC)cc1.Oc1ccccc1
InChIInChI=1S/C14H22O2.C6H6O/c1-3-5-11-15-13-7-9-14(10-8-13)16-12-6-4-2;7-6-4-2-1-3-5-6/h7-10H,3-6,11-12H2,1-2H3;1-5,7H
InChIKeyBSLZJANKTAIBGW-UHFFFAOYSA-N
XLogP5.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
4-octadecoxyphenol
CID 22179059
acetic acid;butoxybenzene
CID 162338086
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457
4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]phenol
CID 104564324
dodecane;phenol
CID 157210063
4-tert-butylphenol;pentoxybenzene
CID 161478542
pentoxybenzene;undecane
CID 174778179
5-butoxy-2-phenylphenol
CID 70451587
1-pentoxy-4-phenylbenzene
CID 7021155
3-methylphenol;4-tetradecoxyphenol
CID 70365130
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutoxybenzene;phenol?
The IUPAC name of 1,4-dibutoxybenzene;phenol (CID 174756360) is 1,4-dibutoxybenzene;phenol.
What is the SMILES notation for 1,4-dibutoxybenzene;phenol?
The canonical SMILES for 1,4-dibutoxybenzene;phenol is CCCCOc1ccc(OCCCC)cc1.Oc1ccccc1.
What is the InChIKey of 1,4-dibutoxybenzene;phenol?
The InChIKey is BSLZJANKTAIBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C6H6O/c1-3-5-11-15-13-7-9-14(10-8-13)16-12-6-4-2;7-6-4-2-1-3-5-6/h7-10H,3-6,11-12H2,1-2H3;1-5,7H.
What are the key properties of 1,4-dibutoxybenzene;phenol?
1,4-dibutoxybenzene;phenol has a molecular weight of 316.44 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutoxybenzene;phenol is sourced from PubChem (CID 174756360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).