butane-1,1-diol;bis(hexadecanoic acid)

C36H74O6 — CID 121387984

IUPACbutane-1,1-diol;bis(hexadecanoic acid)
SMILESCCCC(O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C16H32O2.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4(5)6/h2*2-15H2,1H3,(H,17,18);4-6H,2-3H2,1H3
InChIKeyZEGVFRRHPLPVCL-UHFFFAOYSA-N
MW602.98 g/mol
LogP11.20
Rot. Bonds30

About butane-1,1-diol;bis(hexadecanoic acid)

butane-1,1-diol;bis(hexadecanoic acid) (PubChem CID 121387984) has the molecular formula C36H74O6 and a molecular weight of 602.98 g/mol. Its IUPAC name is butane-1,1-diol;bis(hexadecanoic acid).

Molecular Properties

Compound Namebutane-1,1-diol;bis(hexadecanoic acid)
PubChem CID121387984
Molecular FormulaC36H74O6
Molecular Weight602.98 g/mol
Exact Mass602.55
IUPAC Namebutane-1,1-diol;bis(hexadecanoic acid)
SMILESCCCC(O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C16H32O2.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4(5)6/h2*2-15H2,1H3,(H,17,18);4-6H,2-3H2,1H3
InChIKeyZEGVFRRHPLPVCL-UHFFFAOYSA-N
XLogP11.20
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.98
LogP ≤ 511.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
CID 175065137
octadecanoic acid;propane-1,1-diol
CID 87098622
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;bis(hexadecanoic acid)?
The IUPAC name of butane-1,1-diol;bis(hexadecanoic acid) (CID 121387984) is butane-1,1-diol;bis(hexadecanoic acid).
What is the SMILES notation for butane-1,1-diol;bis(hexadecanoic acid)?
The canonical SMILES for butane-1,1-diol;bis(hexadecanoic acid) is CCCC(O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of butane-1,1-diol;bis(hexadecanoic acid)?
The InChIKey is ZEGVFRRHPLPVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H32O2.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4(5)6/h2*2-15H2,1H3,(H,17,18);4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;bis(hexadecanoic acid)?
butane-1,1-diol;bis(hexadecanoic acid) has a molecular weight of 602.98 g/mol, XLogP of 11.20, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;bis(hexadecanoic acid) is sourced from PubChem (CID 121387984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).