butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene

C18H24O3 — CID 70420905

IUPACbutane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene
SMILESCCCC(O)O.Cc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C14H14O.C4H10O2/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-2-3-4(5)6/h3-10H,1-2H3;4-6H,2-3H2,1H3
InChIKeyXBPMSNABXBSAEA-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.19
Rot. Bonds4

About butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene

butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene (PubChem CID 70420905) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene.

Molecular Properties

Compound Namebutane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene
PubChem CID70420905
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namebutane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene
SMILESCCCC(O)O.Cc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C14H14O.C4H10O2/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-2-3-4(5)6/h3-10H,1-2H3;4-6H,2-3H2,1H3
InChIKeyXBPMSNABXBSAEA-UHFFFAOYSA-N
XLogP4.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decane;1-methyl-4-(4-methylphenoxy)benzene;octane
CID 90840251
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
1-methyl-4-[4-[[4-[4-[[4-[4-[[4-(4-methylphenoxy)phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 130432775
1-methyl-4-[2-[4-(4-methylphenoxy)phenyl]ethyl]benzene
CID 126542735
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
1-methyl-4-(7-methylnonan-4-yloxy)benzene
CID 143395480
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
4-methylphenol;pentan-2-ol
CID 159232980
1-[4-(4-methylphenyl)phenoxy]decan-1-ol
CID 175704689

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene?
The IUPAC name of butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene (CID 70420905) is butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene.
What is the SMILES notation for butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene?
The canonical SMILES for butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene is CCCC(O)O.Cc1ccc(Oc2ccc(C)cc2)cc1.
What is the InChIKey of butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene?
The InChIKey is XBPMSNABXBSAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C4H10O2/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-2-3-4(5)6/h3-10H,1-2H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene?
butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene has a molecular weight of 288.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene is sourced from PubChem (CID 70420905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).