butane-1,4-diol;octadec-9-enoic acid

C22H44O4 — CID 57346584

IUPACbutane-1,4-diol;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.OCCCCO
InChIInChI=1S/C18H34O2.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3-1-2-4-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2
InChIKeyQVDUKTRWNQLRCO-UHFFFAOYSA-N
MW372.59 g/mol
LogP5.86
Rot. Bonds18

About butane-1,4-diol;octadec-9-enoic acid

butane-1,4-diol;octadec-9-enoic acid (PubChem CID 57346584) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is butane-1,4-diol;octadec-9-enoic acid.

Molecular Properties

Compound Namebutane-1,4-diol;octadec-9-enoic acid
PubChem CID57346584
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Namebutane-1,4-diol;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.OCCCCO
InChIInChI=1S/C18H34O2.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3-1-2-4-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2
InChIKeyQVDUKTRWNQLRCO-UHFFFAOYSA-N
XLogP5.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
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

(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
tetradec-8-enoic acid
CID 54338786

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;octadec-9-enoic acid?
The IUPAC name of butane-1,4-diol;octadec-9-enoic acid (CID 57346584) is butane-1,4-diol;octadec-9-enoic acid.
What is the SMILES notation for butane-1,4-diol;octadec-9-enoic acid?
The canonical SMILES for butane-1,4-diol;octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;octadec-9-enoic acid?
The InChIKey is QVDUKTRWNQLRCO-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;5-3-1-2-4-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;octadec-9-enoic acid?
butane-1,4-diol;octadec-9-enoic acid has a molecular weight of 372.59 g/mol, XLogP of 5.86, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;octadec-9-enoic acid is sourced from PubChem (CID 57346584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).