benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane

C16H28O3 — CID 175551750

IUPACbenzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane
SMILESCC(C)CCOCCC(C)C.Oc1ccccc1O
InChIInChI=1S/C10H22O.C6H6O2/c1-9(2)5-7-11-8-6-10(3)4;7-5-3-1-2-4-6(5)8/h9-10H,5-8H2,1-4H3;1-4,7-8H
InChIKeyBGPVCWDCUZUNJU-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.19
Rot. Bonds6

About benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane

benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane (PubChem CID 175551750) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane.

Molecular Properties

Compound Namebenzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane
PubChem CID175551750
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namebenzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane
SMILESCC(C)CCOCCC(C)C.Oc1ccccc1O
InChIInChI=1S/C10H22O.C6H6O2/c1-9(2)5-7-11-8-6-10(3)4;7-5-3-1-2-4-6(5)8/h9-10H,5-8H2,1-4H3;1-4,7-8H
InChIKeyBGPVCWDCUZUNJU-UHFFFAOYSA-N
XLogP4.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(3-methylbutoxy)butane;phenoxybenzene
CID 175265120
ethylbenzene;3-methyl-1-(3-methylbutoxy)butane
CID 67286495
benzene-1,2-diol;2-methyl-1-(2-methylpropoxy)propane
CID 175551749
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
2-[2-(3-methylbutoxy)phenyl]phenol
CID 58560440
1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene
CID 91691606
N-[2-(3-methylbutoxy)ethyl]-1-phenylethanamine
CID 61483773
4-(hydroxymethyl)-2-methoxyphenol;3-methyl-1-(3-methylbutoxy)butane
CID 66731296
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane?
The IUPAC name of benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane (CID 175551750) is benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane.
What is the SMILES notation for benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane?
The canonical SMILES for benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane is CC(C)CCOCCC(C)C.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane?
The InChIKey is BGPVCWDCUZUNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C6H6O2/c1-9(2)5-7-11-8-6-10(3)4;7-5-3-1-2-4-6(5)8/h9-10H,5-8H2,1-4H3;1-4,7-8H.
What are the key properties of benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane?
benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane has a molecular weight of 268.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane is sourced from PubChem (CID 175551750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).