butane-1,3-diol;methyl 4-hydroxybenzoate

C12H18O5 — CID 160570967

IUPACbutane-1,3-diol;methyl 4-hydroxybenzoate
SMILESCC(O)CCO.COC(=O)c1ccc(O)cc1
InChIInChI=1S/C8H8O3.C4H10O2/c1-11-8(10)6-2-4-7(9)5-3-6;1-4(6)2-3-5/h2-5,9H,1H3;4-6H,2-3H2,1H3
InChIKeyRANUULBTCADNQR-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.93
Rot. Bonds3

About butane-1,3-diol;methyl 4-hydroxybenzoate

butane-1,3-diol;methyl 4-hydroxybenzoate (PubChem CID 160570967) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is butane-1,3-diol;methyl 4-hydroxybenzoate.

Molecular Properties

Compound Namebutane-1,3-diol;methyl 4-hydroxybenzoate
PubChem CID160570967
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namebutane-1,3-diol;methyl 4-hydroxybenzoate
SMILESCC(O)CCO.COC(=O)c1ccc(O)cc1
InChIInChI=1S/C8H8O3.C4H10O2/c1-11-8(10)6-2-4-7(9)5-3-6;1-4(6)2-3-5/h2-5,9H,1H3;4-6H,2-3H2,1H3
InChIKeyRANUULBTCADNQR-UHFFFAOYSA-N
XLogP0.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 159177716
CID 159177716
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methyl 4-[(2R)-2-aminopropyl]benzoate
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methyl benzoate;2-methylpropan-1-ol
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(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050
4-hydroxy-N-(3-hydroxybutyl)benzamide
CID 64912837
3-(2-hydroxyethyl)phenol;methyl 4-hydroxybenzoate
CID 70293385
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
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CID 166790822

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;methyl 4-hydroxybenzoate?
The IUPAC name of butane-1,3-diol;methyl 4-hydroxybenzoate (CID 160570967) is butane-1,3-diol;methyl 4-hydroxybenzoate.
What is the SMILES notation for butane-1,3-diol;methyl 4-hydroxybenzoate?
The canonical SMILES for butane-1,3-diol;methyl 4-hydroxybenzoate is CC(O)CCO.COC(=O)c1ccc(O)cc1.
What is the InChIKey of butane-1,3-diol;methyl 4-hydroxybenzoate?
The InChIKey is RANUULBTCADNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C4H10O2/c1-11-8(10)6-2-4-7(9)5-3-6;1-4(6)2-3-5/h2-5,9H,1H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;methyl 4-hydroxybenzoate?
butane-1,3-diol;methyl 4-hydroxybenzoate has a molecular weight of 242.27 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;methyl 4-hydroxybenzoate is sourced from PubChem (CID 160570967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).