5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate

C21H38O6 — CID 22894366

IUPAC5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate
SMILESC=C(OCOCCCCCOC(=O)C(=C)C(O)CCCC)C(O)CCCC
InChIInChI=1S/C21H38O6/c1-5-7-12-19(22)17(3)21(24)26-15-11-9-10-14-25-16-27-18(4)20(23)13-8-6-2/h19-20,22-23H,3-16H2,1-2H3
InChIKeyRDFUQYFWCVCZPX-UHFFFAOYSA-N
MW386.53 g/mol
LogP3.86
Rot. Bonds18

About 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate

5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate (PubChem CID 22894366) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate.

Molecular Properties

Compound Name5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate
PubChem CID22894366
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate
SMILESC=C(OCOCCCCCOC(=O)C(=C)C(O)CCCC)C(O)CCCC
InChIInChI=1S/C21H38O6/c1-5-7-12-19(22)17(3)21(24)26-15-11-9-10-14-25-16-27-18(4)20(23)13-8-6-2/h19-20,22-23H,3-16H2,1-2H3
InChIKeyRDFUQYFWCVCZPX-UHFFFAOYSA-N
XLogP3.86
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate
CID 13312378
Tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate
CID 13312381
Methyl 3-hydroxy-5-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoate
CID 13508254
6-(3-Hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate
CID 20770121
2-Hydroxyethyl 3,8-dihydroxy-2-methylideneoctanoate
CID 57018189
Decyl 3,8-dihydroxy-2-methylideneoctanoate
CID 87205912
Heptyl 3,9-dihydroxy-2-methylidenenonanoate
CID 88026303
Octyl 3,10-dihydroxy-2-methylidenedecanoate
CID 88027682
Hexyl 3,11-dihydroxy-2-methylideneundecanoate
CID 88027885
Heptyl 3,12-dihydroxy-2-methylidenedodecanoate
CID 88028075
Decyl 3,12-dihydroxy-2-methylidenedodecanoate
CID 88028120
Nonyl 3,11-dihydroxy-2-methylideneundecanoate
CID 88028827

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate?
The IUPAC name of 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate (CID 22894366) is 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate.
What is the SMILES notation for 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate?
The canonical SMILES for 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate is C=C(OCOCCCCCOC(=O)C(=C)C(O)CCCC)C(O)CCCC.
What is the InChIKey of 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate?
The InChIKey is RDFUQYFWCVCZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-5-7-12-19(22)17(3)21(24)26-15-11-9-10-14-25-16-27-18(4)20(23)13-8-6-2/h19-20,22-23H,3-16H2,1-2H3.
What are the key properties of 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate?
5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate has a molecular weight of 386.53 g/mol, XLogP of 3.86, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate is sourced from PubChem (CID 22894366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).