butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid

C22H44O5 — CID 175297629

IUPACbutane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid
SMILESCCCC(O)O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C4H10O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4(5)6/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-6H,2-3H2,1H3/b12-9-;
InChIKeyOCFHCVSJAPMAIZ-MWMYENNMSA-N
MW388.59 g/mol
LogP5.18
Rot. Bonds17

About butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid

butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid (PubChem CID 175297629) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Namebutane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid
PubChem CID175297629
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Namebutane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid
SMILESCCCC(O)O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C4H10O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4(5)6/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-6H,2-3H2,1H3/b12-9-;
InChIKeyOCFHCVSJAPMAIZ-MWMYENNMSA-N
XLogP5.18
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid (CID 175297629) is butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid is CCCC(O)O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid?
The InChIKey is OCFHCVSJAPMAIZ-MWMYENNMSA-N. The full InChI is InChI=1S/C18H34O3.C4H10O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3-4(5)6/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-6H,2-3H2,1H3/b12-9-;.
What are the key properties of butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid?
butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid has a molecular weight of 388.59 g/mol, XLogP of 5.18, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 175297629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).