butan-1-ol;tris((Z)-octadec-9-enoic acid)

C58H112O7 — CID 175775757

IUPACbutan-1-ol;tris((Z)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCO
InChIInChI=1S/3C18H34O2.C4H10O/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);5H,2-4H2,1H3/b3*10-9-;
InChIKeyHDLJVCMDXSAOHU-GNOQXXQHSA-N
MW921.53 g/mol
LogP19.10
Rot. Bonds47

About butan-1-ol;tris((Z)-octadec-9-enoic acid)

butan-1-ol;tris((Z)-octadec-9-enoic acid) (PubChem CID 175775757) has the molecular formula C58H112O7 and a molecular weight of 921.53 g/mol. Its IUPAC name is butan-1-ol;tris((Z)-octadec-9-enoic acid).

Molecular Properties

Compound Namebutan-1-ol;tris((Z)-octadec-9-enoic acid)
PubChem CID175775757
Molecular FormulaC58H112O7
Molecular Weight921.53 g/mol
Exact Mass920.84
IUPAC Namebutan-1-ol;tris((Z)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCO
InChIInChI=1S/3C18H34O2.C4H10O/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);5H,2-4H2,1H3/b3*10-9-;
InChIKeyHDLJVCMDXSAOHU-GNOQXXQHSA-N
XLogP19.10
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.53
LogP ≤ 519.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(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
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
(E)-hexadec-8-enoic acid
CID 6430788

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;tris((Z)-octadec-9-enoic acid)?
The IUPAC name of butan-1-ol;tris((Z)-octadec-9-enoic acid) (CID 175775757) is butan-1-ol;tris((Z)-octadec-9-enoic acid).
What is the SMILES notation for butan-1-ol;tris((Z)-octadec-9-enoic acid)?
The canonical SMILES for butan-1-ol;tris((Z)-octadec-9-enoic acid) is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCO.
What is the InChIKey of butan-1-ol;tris((Z)-octadec-9-enoic acid)?
The InChIKey is HDLJVCMDXSAOHU-GNOQXXQHSA-N. The full InChI is InChI=1S/3C18H34O2.C4H10O/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);5H,2-4H2,1H3/b3*10-9-;.
What are the key properties of butan-1-ol;tris((Z)-octadec-9-enoic acid)?
butan-1-ol;tris((Z)-octadec-9-enoic acid) has a molecular weight of 921.53 g/mol, XLogP of 19.10, 47 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;tris((Z)-octadec-9-enoic acid) is sourced from PubChem (CID 175775757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).