butane-1,2-diol;octadec-9-enoic acid

C22H44O4 — CID 173033220

IUPACbutane-1,2-diol;octadec-9-enoic acid
SMILESCCC(O)CO.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4(6)3-5/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6H,2-3H2,1H3
InChIKeyXBEHFLCXMBMKTO-UHFFFAOYSA-N
MW372.59 g/mol
LogP5.86
Rot. Bonds17

About butane-1,2-diol;octadec-9-enoic acid

butane-1,2-diol;octadec-9-enoic acid (PubChem CID 173033220) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is butane-1,2-diol;octadec-9-enoic acid.

Molecular Properties

Compound Namebutane-1,2-diol;octadec-9-enoic acid
PubChem CID173033220
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Namebutane-1,2-diol;octadec-9-enoic acid
SMILESCCC(O)CO.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4(6)3-5/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6H,2-3H2,1H3
InChIKeyXBEHFLCXMBMKTO-UHFFFAOYSA-N
XLogP5.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;octadec-9-enoic acid?
The IUPAC name of butane-1,2-diol;octadec-9-enoic acid (CID 173033220) is butane-1,2-diol;octadec-9-enoic acid.
What is the SMILES notation for butane-1,2-diol;octadec-9-enoic acid?
The canonical SMILES for butane-1,2-diol;octadec-9-enoic acid is CCC(O)CO.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of butane-1,2-diol;octadec-9-enoic acid?
The InChIKey is XBEHFLCXMBMKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4(6)3-5/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6H,2-3H2,1H3.
What are the key properties of butane-1,2-diol;octadec-9-enoic acid?
butane-1,2-diol;octadec-9-enoic acid has a molecular weight of 372.59 g/mol, XLogP of 5.86, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;octadec-9-enoic acid is sourced from PubChem (CID 173033220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).