butane-1,3-diol;bis(octadecanoic acid)

C40H82O6 — CID 161005414

IUPACbutane-1,3-diol;bis(octadecanoic acid)
SMILESCC(O)CCO.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C18H36O2.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(6)2-3-5/h2*2-17H2,1H3,(H,19,20);4-6H,2-3H2,1H3
InChIKeyTWKYLZXVNRQOOG-UHFFFAOYSA-N
MW659.09 g/mol
LogP12.41
Rot. Bonds34

About butane-1,3-diol;bis(octadecanoic acid)

butane-1,3-diol;bis(octadecanoic acid) (PubChem CID 161005414) has the molecular formula C40H82O6 and a molecular weight of 659.09 g/mol. Its IUPAC name is butane-1,3-diol;bis(octadecanoic acid).

Molecular Properties

Compound Namebutane-1,3-diol;bis(octadecanoic acid)
PubChem CID161005414
Molecular FormulaC40H82O6
Molecular Weight659.09 g/mol
Exact Mass658.61
IUPAC Namebutane-1,3-diol;bis(octadecanoic acid)
SMILESCC(O)CCO.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C18H36O2.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(6)2-3-5/h2*2-17H2,1H3,(H,19,20);4-6H,2-3H2,1H3
InChIKeyTWKYLZXVNRQOOG-UHFFFAOYSA-N
XLogP12.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.09
LogP ≤ 512.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(heptanoic acid);hexane-1,5-diol
CID 87588031
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
octacosanoic acid;propane-1,2-diol
CID 161425866
tris(decanoic acid);propane-1,2-diol
CID 159441800
bis(hexanoic acid);3-methylpentane-1,5-diol
CID 87072933
2-methylpropan-1-ol;octadecanoic acid
CID 88506925
1-chloropropane-1,3-diol;octadecanoic acid
CID 175542698
butane-2,3-diol;octanoic acid
CID 174697206
bis(dodecanoic acid);bis(propan-2-ol);zirconium
CID 158995387
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
alumane;tris(butan-2-ol);hexanoic acid
CID 173138466
octadecanoic acid;propan-2-ol;titanium;dihydroxide
CID 23104810

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;bis(octadecanoic acid)?
The IUPAC name of butane-1,3-diol;bis(octadecanoic acid) (CID 161005414) is butane-1,3-diol;bis(octadecanoic acid).
What is the SMILES notation for butane-1,3-diol;bis(octadecanoic acid)?
The canonical SMILES for butane-1,3-diol;bis(octadecanoic acid) is CC(O)CCO.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of butane-1,3-diol;bis(octadecanoic acid)?
The InChIKey is TWKYLZXVNRQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(6)2-3-5/h2*2-17H2,1H3,(H,19,20);4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;bis(octadecanoic acid)?
butane-1,3-diol;bis(octadecanoic acid) has a molecular weight of 659.09 g/mol, XLogP of 12.41, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;bis(octadecanoic acid) is sourced from PubChem (CID 161005414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).