heptanoic acid;bis(octadecan-1-ol);octanoic acid

C51H106O6 — CID 175488622

IUPACheptanoic acid;bis(octadecan-1-ol);octanoic acid
SMILESCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/2C18H38O.C8H16O2.C7H14O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7(8)9/h2*19H,2-18H2,1H3;2-7H2,1H3,(H,9,10);2-6H2,1H3,(H,8,9)
InChIKeyBSAJILWQPKBBKG-UHFFFAOYSA-N
MW815.40 g/mol
LogP16.95
Rot. Bonds43

About heptanoic acid;bis(octadecan-1-ol);octanoic acid

heptanoic acid;bis(octadecan-1-ol);octanoic acid (PubChem CID 175488622) has the molecular formula C51H106O6 and a molecular weight of 815.40 g/mol. Its IUPAC name is heptanoic acid;bis(octadecan-1-ol);octanoic acid.

Molecular Properties

Compound Nameheptanoic acid;bis(octadecan-1-ol);octanoic acid
PubChem CID175488622
Molecular FormulaC51H106O6
Molecular Weight815.40 g/mol
Exact Mass814.80
IUPAC Nameheptanoic acid;bis(octadecan-1-ol);octanoic acid
SMILESCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/2C18H38O.C8H16O2.C7H14O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7(8)9/h2*19H,2-18H2,1H3;2-7H2,1H3,(H,9,10);2-6H2,1H3,(H,8,9)
InChIKeyBSAJILWQPKBBKG-UHFFFAOYSA-N
XLogP16.95
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.40
LogP ≤ 516.95
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

dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
dodecane-1,12-diol;dodecanoic acid
CID 87364102
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CID 87989364
butan-1-ol;octadecanoic acid;zirconium
CID 141168170
butanedioic acid;octadecan-1-ol
CID 174509049
butan-1-ol;decanedioic acid
CID 174423562
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;bis(octadecan-1-ol);octanoic acid?
The IUPAC name of heptanoic acid;bis(octadecan-1-ol);octanoic acid (CID 175488622) is heptanoic acid;bis(octadecan-1-ol);octanoic acid.
What is the SMILES notation for heptanoic acid;bis(octadecan-1-ol);octanoic acid?
The canonical SMILES for heptanoic acid;bis(octadecan-1-ol);octanoic acid is CCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.
What is the InChIKey of heptanoic acid;bis(octadecan-1-ol);octanoic acid?
The InChIKey is BSAJILWQPKBBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H38O.C8H16O2.C7H14O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7(8)9/h2*19H,2-18H2,1H3;2-7H2,1H3,(H,9,10);2-6H2,1H3,(H,8,9).
What are the key properties of heptanoic acid;bis(octadecan-1-ol);octanoic acid?
heptanoic acid;bis(octadecan-1-ol);octanoic acid has a molecular weight of 815.40 g/mol, XLogP of 16.95, 43 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;bis(octadecan-1-ol);octanoic acid is sourced from PubChem (CID 175488622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).