1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate

C18H32O5 — CID 155255405

IUPAC1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCC(C)(C)OC
InChIInChI=1S/C18H32O5/c1-6-7-8-9-10-11-12-22-16(19)13-15(2)17(20)23-14-18(3,4)21-5/h2,6-14H2,1,3-5H3
InChIKeyJKHNJEWOJNQDJF-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.80
Rot. Bonds13

About 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate

1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate (PubChem CID 155255405) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate
PubChem CID155255405
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCC(C)(C)OC
InChIInChI=1S/C18H32O5/c1-6-7-8-9-10-11-12-22-16(19)13-15(2)17(20)23-14-18(3,4)21-5/h2,6-14H2,1,3-5H3
InChIKeyJKHNJEWOJNQDJF-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate (CID 155255405) is 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCC)C(=O)OCC(C)(C)OC.
What is the InChIKey of 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate?
The InChIKey is JKHNJEWOJNQDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-6-7-8-9-10-11-12-22-16(19)13-15(2)17(20)23-14-18(3,4)21-5/h2,6-14H2,1,3-5H3.
What are the key properties of 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate?
1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate has a molecular weight of 328.45 g/mol, XLogP of 3.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxy-2-methylpropyl) 4-O-octyl 2-methylidenebutanedioate is sourced from PubChem (CID 155255405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).