2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid

C18H30O3 — CID 6444370

IUPAC2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1O[C@H]1CCCC/C=C(\C)CCCCCC
InChIInChI=1S/C18H30O3/c1-4-5-6-8-11-14(2)12-9-7-10-13-16-17(21-16)15(3)18(19)20/h12,16-17H,3-11,13H2,1-2H3,(H,19,20)/b14-12+/t16-,17-/m0/s1
InChIKeyWSCIWZRMZZZKRD-KIXISSKZSA-N
MW294.44 g/mol
LogP4.87
Rot. Bonds12

About 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid

2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid (PubChem CID 6444370) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid
PubChem CID6444370
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1O[C@H]1CCCC/C=C(\C)CCCCCC
InChIInChI=1S/C18H30O3/c1-4-5-6-8-11-14(2)12-9-7-10-13-16-17(21-16)15(3)18(19)20/h12,16-17H,3-11,13H2,1-2H3,(H,19,20)/b14-12+/t16-,17-/m0/s1
InChIKeyWSCIWZRMZZZKRD-KIXISSKZSA-N
XLogP4.87
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid (CID 6444370) is 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1O[C@H]1CCCC/C=C(\C)CCCCCC.
What is the InChIKey of 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid?
The InChIKey is WSCIWZRMZZZKRD-KIXISSKZSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-5-6-8-11-14(2)12-9-7-10-13-16-17(21-16)15(3)18(19)20/h12,16-17H,3-11,13H2,1-2H3,(H,19,20)/b14-12+/t16-,17-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid?
2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid has a molecular weight of 294.44 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-[(E)-6-methyldodec-5-enyl]oxiran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 6444370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).