butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol

C26H48O9 — CID 174999868

IUPACbutane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol
SMILESCCCC(O)O.CCCCCCCCCCCCCC(O)CCO.O=C(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H34O2.C6H4O5.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17;7-5(8)3-1-2-4(11-3)6(9)10;1-2-3-4(5)6/h16-18H,2-15H2,1H3;1-2H,(H,7,8)(H,9,10);4-6H,2-3H2,1H3
InChIKeyBDRVBFKQVACJPI-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.20
Rot. Bonds18

About butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol

butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol (PubChem CID 174999868) has the molecular formula C26H48O9 and a molecular weight of 504.66 g/mol. Its IUPAC name is butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol.

Molecular Properties

Compound Namebutane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol
PubChem CID174999868
Molecular FormulaC26H48O9
Molecular Weight504.66 g/mol
Exact Mass504.33
IUPAC Namebutane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol
SMILESCCCC(O)O.CCCCCCCCCCCCCC(O)CCO.O=C(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H34O2.C6H4O5.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17;7-5(8)3-1-2-4(11-3)6(9)10;1-2-3-4(5)6/h16-18H,2-15H2,1H3;1-2H,(H,7,8)(H,9,10);4-6H,2-3H2,1H3
InChIKeyBDRVBFKQVACJPI-UHFFFAOYSA-N
XLogP5.20
TPSA168.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butane-1,1-diol;furan-2,5-dicarboxylic acid;tetradecane-1,2-diol
CID 175002888
5-(1-hydroxyheptyl)furan-2-carboxylic acid
CID 12718415
5-(1-hydroxypentyl)furan-2-carboxylic acid
CID 103691557
5-(octan-2-ylamino)furan-2-carboxylic acid
CID 62206373
5-hexylfuran-2-carboxylic acid
CID 86015959
benzoic acid;decan-5-ol
CID 71345643
5-pentadecylfuran-2-carboxylic acid
CID 177129672
icosane-1,11-diol
CID 56976881
docosane-1,11-diol
CID 54487610
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
icosane-1,9-diol
CID 22758044

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol?
The IUPAC name of butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol (CID 174999868) is butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol.
What is the SMILES notation for butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol?
The canonical SMILES for butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol is CCCC(O)O.CCCCCCCCCCCCCC(O)CCO.O=C(O)c1ccc(C(=O)O)o1.
What is the InChIKey of butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol?
The InChIKey is BDRVBFKQVACJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2.C6H4O5.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17;7-5(8)3-1-2-4(11-3)6(9)10;1-2-3-4(5)6/h16-18H,2-15H2,1H3;1-2H,(H,7,8)(H,9,10);4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol?
butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol has a molecular weight of 504.66 g/mol, XLogP of 5.20, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;furan-2,5-dicarboxylic acid;hexadecane-1,3-diol is sourced from PubChem (CID 174999868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).