(Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid

C17H32O5 — CID 88831082

IUPAC(Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCC(CO)C(CO)(CO)C(=O)O
InChIInChI=1S/C17H32O5/c1-2-3-4-5-6-7-8-9-10-11-15(12-18)17(13-19,14-20)16(21)22/h5-6,15,18-20H,2-4,7-14H2,1H3,(H,21,22)/b6-5-
InChIKeyOTAMCLRYFVLXTM-WAYWQWQTSA-N
MW316.44 g/mol
LogP2.35
Rot. Bonds14

About (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid

(Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid (PubChem CID 88831082) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid
PubChem CID88831082
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCC(CO)C(CO)(CO)C(=O)O
InChIInChI=1S/C17H32O5/c1-2-3-4-5-6-7-8-9-10-11-15(12-18)17(13-19,14-20)16(21)22/h5-6,15,18-20H,2-4,7-14H2,1H3,(H,21,22)/b6-5-
InChIKeyOTAMCLRYFVLXTM-WAYWQWQTSA-N
XLogP2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.35
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

propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
2,3-diethyl-2-sulfanyloctadec-9-enoic acid
CID 173455742
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
octadec-9-ene-1,2-diol
CID 139720566
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
carbonic acid;(Z)-octadec-9-ene
CID 87599003

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid?
The IUPAC name of (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid (CID 88831082) is (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid.
What is the SMILES notation for (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid?
The canonical SMILES for (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid is CCCC/C=C\CCCCCC(CO)C(CO)(CO)C(=O)O.
What is the InChIKey of (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid?
The InChIKey is OTAMCLRYFVLXTM-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H32O5/c1-2-3-4-5-6-7-8-9-10-11-15(12-18)17(13-19,14-20)16(21)22/h5-6,15,18-20H,2-4,7-14H2,1H3,(H,21,22)/b6-5-.
What are the key properties of (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid?
(Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid has a molecular weight of 316.44 g/mol, XLogP of 2.35, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid is sourced from PubChem (CID 88831082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).