butanedioic acid;octadecan-1-ol

C22H44O5 — CID 174509049

IUPACbutanedioic acid;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.O=C(O)CCC(=O)O
InChIInChI=1S/C18H38O.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;5-3(6)1-2-4(7)8/h19H,2-18H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyQXDUNCUYHKMECG-UHFFFAOYSA-N
MW388.59 g/mol
LogP6.18
Rot. Bonds19

About butanedioic acid;octadecan-1-ol

butanedioic acid;octadecan-1-ol (PubChem CID 174509049) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is butanedioic acid;octadecan-1-ol.

Molecular Properties

Compound Namebutanedioic acid;octadecan-1-ol
PubChem CID174509049
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Namebutanedioic acid;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.O=C(O)CCC(=O)O
InChIInChI=1S/C18H38O.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;5-3(6)1-2-4(7)8/h19H,2-18H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyQXDUNCUYHKMECG-UHFFFAOYSA-N
XLogP6.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
bis(butanedioic acid);decane
CID 159628544
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
octadecan-1-ol;propanoic acid
CID 158858583
butan-1-ol;octadecanoic acid;zirconium
CID 141168170
butan-1-ol;decanedioic acid
CID 174423562
butane-1,4-diol;butanoic acid
CID 86642179
butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol
CID 161057426
5-aminopentan-1-ol;octanoic acid
CID 21259313

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;octadecan-1-ol?
The IUPAC name of butanedioic acid;octadecan-1-ol (CID 174509049) is butanedioic acid;octadecan-1-ol.
What is the SMILES notation for butanedioic acid;octadecan-1-ol?
The canonical SMILES for butanedioic acid;octadecan-1-ol is CCCCCCCCCCCCCCCCCCO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;octadecan-1-ol?
The InChIKey is QXDUNCUYHKMECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;5-3(6)1-2-4(7)8/h19H,2-18H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;octadecan-1-ol?
butanedioic acid;octadecan-1-ol has a molecular weight of 388.59 g/mol, XLogP of 6.18, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;octadecan-1-ol is sourced from PubChem (CID 174509049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).