butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate

C17H32O5 — CID 14419665

IUPACbutyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC)C(O)C(OCCCC)OCCCC
InChIInChI=1S/C17H32O5/c1-5-8-11-20-16(19)14(4)15(18)17(21-12-9-6-2)22-13-10-7-3/h15,17-18H,4-13H2,1-3H3
InChIKeyKXKZQLUYEXYRDV-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.21
Rot. Bonds14

About butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate

butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate (PubChem CID 14419665) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namebutyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate
PubChem CID14419665
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Namebutyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC)C(O)C(OCCCC)OCCCC
InChIInChI=1S/C17H32O5/c1-5-8-11-20-16(19)14(4)15(18)17(21-12-9-6-2)22-13-10-7-3/h15,17-18H,4-13H2,1-3H3
InChIKeyKXKZQLUYEXYRDV-UHFFFAOYSA-N
XLogP3.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate (CID 14419665) is butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCCCC)C(O)C(OCCCC)OCCCC.
What is the InChIKey of butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate?
The InChIKey is KXKZQLUYEXYRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-5-8-11-20-16(19)14(4)15(18)17(21-12-9-6-2)22-13-10-7-3/h15,17-18H,4-13H2,1-3H3.
What are the key properties of butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate?
butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate has a molecular weight of 316.44 g/mol, XLogP of 3.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 14419665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).