tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate

C17H32O5 — CID 13312381

IUPACtert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)C(CCCCCC)OCOC
InChIInChI=1S/C17H32O5/c1-7-8-9-10-11-14(21-12-20-6)15(18)13(2)16(19)22-17(3,4)5/h14-15,18H,2,7-12H2,1,3-6H3
InChIKeyUISMNULDQAAUTG-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.20
Rot. Bonds11

About tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate

tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate (PubChem CID 13312381) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate
PubChem CID13312381
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nametert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)C(CCCCCC)OCOC
InChIInChI=1S/C17H32O5/c1-7-8-9-10-11-14(21-12-20-6)15(18)13(2)16(19)22-17(3,4)5/h14-15,18H,2,7-12H2,1,3-6H3
InChIKeyUISMNULDQAAUTG-UHFFFAOYSA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate
CID 10562249
Methyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenepentanoate
CID 13312366
Methyl 3-hydroxy-4-(2-methoxyethoxymethoxy)-2-methylidenepentanoate
CID 13312372
Methyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate
CID 13312378
Methyl 3-hydroxy-5-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoate
CID 13508254
5-(3-Hydroxyhept-1-en-2-yloxymethoxy)pentyl 3-hydroxy-2-methylideneheptanoate
CID 22894366
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate?
The IUPAC name of tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate (CID 13312381) is tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate?
The canonical SMILES for tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate is C=C(C(=O)OC(C)(C)C)C(O)C(CCCCCC)OCOC.
What is the InChIKey of tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate?
The InChIKey is UISMNULDQAAUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-7-8-9-10-11-14(21-12-20-6)15(18)13(2)16(19)22-17(3,4)5/h14-15,18H,2,7-12H2,1,3-6H3.
What are the key properties of tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate?
tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate has a molecular weight of 316.44 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenedecanoate is sourced from PubChem (CID 13312381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).