methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate

C22H40O4 — CID 42611886

IUPACmethyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC[C@H](C(=O)OC)[C@@H](O)C(C)=O
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h11-12,20-21,24H,4-10,13-18H2,1-3H3/b12-11-/t20-,21-/m0/s1
InChIKeyRKVXHJRCUIJAHS-UFFGUFBSSA-N
MW368.56 g/mol
LogP5.37
Rot. Bonds17

About methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate

methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate (PubChem CID 42611886) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate
PubChem CID42611886
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namemethyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC[C@H](C(=O)OC)[C@@H](O)C(C)=O
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h11-12,20-21,24H,4-10,13-18H2,1-3H3/b12-11-/t20-,21-/m0/s1
InChIKeyRKVXHJRCUIJAHS-UFFGUFBSSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate?
The IUPAC name of methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate (CID 42611886) is methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate.
What is the SMILES notation for methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate?
The canonical SMILES for methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate is CCCCCCCC/C=C\CCCCCC[C@H](C(=O)OC)[C@@H](O)C(C)=O.
What is the InChIKey of methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate?
The InChIKey is RKVXHJRCUIJAHS-UFFGUFBSSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h11-12,20-21,24H,4-10,13-18H2,1-3H3/b12-11-/t20-,21-/m0/s1.
What are the key properties of methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate?
methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate has a molecular weight of 368.56 g/mol, XLogP of 5.37, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S)-2-[(1R)-1-hydroxy-2-oxopropyl]octadec-9-enoate is sourced from PubChem (CID 42611886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).