(Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid

C24H46O5 — CID 175336042

IUPAC(Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid
SMILESCCCC(CCCC/C=C\CCCCCCCC(=O)O)CCC(CO)(CO)CO
InChIInChI=1S/C24H46O5/c1-2-14-22(17-18-24(19-25,20-26)21-27)15-12-10-8-6-4-3-5-7-9-11-13-16-23(28)29/h4,6,22,25-27H,2-3,5,7-21H2,1H3,(H,28,29)/b6-4-
InChIKeyIMWLNVHOPAUWPX-XQRVVYSFSA-N
MW414.63 g/mol
LogP5.08
Rot. Bonds21

About (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid

(Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid (PubChem CID 175336042) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid
PubChem CID175336042
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name(Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid
SMILESCCCC(CCCC/C=C\CCCCCCCC(=O)O)CCC(CO)(CO)CO
InChIInChI=1S/C24H46O5/c1-2-14-22(17-18-24(19-25,20-26)21-27)15-12-10-8-6-4-3-5-7-9-11-13-16-23(28)29/h4,6,22,25-27H,2-3,5,7-21H2,1H3,(H,28,29)/b6-4-
InChIKeyIMWLNVHOPAUWPX-XQRVVYSFSA-N
XLogP5.08
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.08
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

2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
22-hydroxy-4-propyldocosa-11,14-dienoic acid
CID 54529033
2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
CID 173033224
(Z)-15-hydroxyoctadec-6-enoic acid
CID 87225177
5-butyloctadec-9-enoic acid
CID 57247425
(E)-13-hydroxyhexadec-6-enoic acid
CID 87224864
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
CID 174790146
9-ethyloctadec-12-enoic acid
CID 91579793
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid
CID 175121878
(6Z,10Z)-octadeca-6,10-dienoic acid
CID 87830087
praseodymium;(Z)-tetradec-9-enoic acid
CID 155169102
2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid
CID 173033204

Frequently Asked Questions

What is the IUPAC name of (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid?
The IUPAC name of (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid (CID 175336042) is (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid.
What is the SMILES notation for (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid?
The canonical SMILES for (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid is CCCC(CCCC/C=C\CCCCCCCC(=O)O)CCC(CO)(CO)CO.
What is the InChIKey of (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid?
The InChIKey is IMWLNVHOPAUWPX-XQRVVYSFSA-N. The full InChI is InChI=1S/C24H46O5/c1-2-14-22(17-18-24(19-25,20-26)21-27)15-12-10-8-6-4-3-5-7-9-11-13-16-23(28)29/h4,6,22,25-27H,2-3,5,7-21H2,1H3,(H,28,29)/b6-4-.
What are the key properties of (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid?
(Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid has a molecular weight of 414.63 g/mol, XLogP of 5.08, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-19-hydroxy-18,18-bis(hydroxymethyl)-15-propylnonadec-9-enoic acid is sourced from PubChem (CID 175336042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).