sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate

C20H31NaO3 — CID 44584589

IUPACsodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
SMILESC=CCCCCC(C)CCC/C=C\C#CCC[C@H](OC)C(=O)[O-].[Na+]
InChIInChI=1S/C20H32O3.Na/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22;/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22);/q;+1/p-1/b8-7-;/t18?,19-;/m0./s1
InChIKeyRLSXKIUQYFNFBI-PJZMSVRGSA-M
MW342.46 g/mol
LogP0.65
Rot. Bonds13

About sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate

sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate (PubChem CID 44584589) has the molecular formula C20H31NaO3 and a molecular weight of 342.46 g/mol. Its IUPAC name is sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate.

Molecular Properties

Compound Namesodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
PubChem CID44584589
Molecular FormulaC20H31NaO3
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Namesodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
SMILESC=CCCCCC(C)CCC/C=C\C#CCC[C@H](OC)C(=O)[O-].[Na+]
InChIInChI=1S/C20H32O3.Na/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22;/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22);/q;+1/p-1/b8-7-;/t18?,19-;/m0./s1
InChIKeyRLSXKIUQYFNFBI-PJZMSVRGSA-M
XLogP0.65
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate?
The IUPAC name of sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate (CID 44584589) is sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate.
What is the SMILES notation for sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate?
The canonical SMILES for sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate is C=CCCCCC(C)CCC/C=C\C#CCC[C@H](OC)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate?
The InChIKey is RLSXKIUQYFNFBI-PJZMSVRGSA-M. The full InChI is InChI=1S/C20H32O3.Na/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22;/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22);/q;+1/p-1/b8-7-;/t18?,19-;/m0./s1.
What are the key properties of sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate?
sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate has a molecular weight of 342.46 g/mol, XLogP of 0.65, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate is sourced from PubChem (CID 44584589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).