methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate

C20H38O5 — CID 90673605

IUPACmethyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate
SMILESCCCCC[C@H](O)/C=C/[C@@H](CO)[C@H](CO)CCCCCCC(=O)OC
InChIInChI=1S/C20H38O5/c1-3-4-7-11-19(23)14-13-18(16-22)17(15-21)10-8-5-6-9-12-20(24)25-2/h13-14,17-19,21-23H,3-12,15-16H2,1-2H3/b14-13+/t17-,18-,19-/m0/s1
InChIKeyOBFQFOMLAWYXGC-SNLJXXQOSA-N
MW358.52 g/mol
LogP3.21
Rot. Bonds16

About methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate

methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate (PubChem CID 90673605) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate.

Molecular Properties

Compound Namemethyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate
PubChem CID90673605
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Namemethyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate
SMILESCCCCC[C@H](O)/C=C/[C@@H](CO)[C@H](CO)CCCCCCC(=O)OC
InChIInChI=1S/C20H38O5/c1-3-4-7-11-19(23)14-13-18(16-22)17(15-21)10-8-5-6-9-12-20(24)25-2/h13-14,17-19,21-23H,3-12,15-16H2,1-2H3/b14-13+/t17-,18-,19-/m0/s1
InChIKeyOBFQFOMLAWYXGC-SNLJXXQOSA-N
XLogP3.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate?
The IUPAC name of methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate (CID 90673605) is methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate.
What is the SMILES notation for methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate?
The canonical SMILES for methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate is CCCCC[C@H](O)/C=C/[C@@H](CO)[C@H](CO)CCCCCCC(=O)OC.
What is the InChIKey of methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate?
The InChIKey is OBFQFOMLAWYXGC-SNLJXXQOSA-N. The full InChI is InChI=1S/C20H38O5/c1-3-4-7-11-19(23)14-13-18(16-22)17(15-21)10-8-5-6-9-12-20(24)25-2/h13-14,17-19,21-23H,3-12,15-16H2,1-2H3/b14-13+/t17-,18-,19-/m0/s1.
What are the key properties of methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate?
methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate has a molecular weight of 358.52 g/mol, XLogP of 3.21, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate is sourced from PubChem (CID 90673605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).