methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate

C16H26O4 — CID 137404848

IUPACmethyl 4,4-dicyclopentyloxy-2-methylidenebutanoate
SMILESC=C(CC(OC1CCCC1)OC1CCCC1)C(=O)OC
InChIInChI=1S/C16H26O4/c1-12(16(17)18-2)11-15(19-13-7-3-4-8-13)20-14-9-5-6-10-14/h13-15H,1,3-11H2,2H3
InChIKeyHCZLQVUMLQRMJB-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.35
Rot. Bonds7

About methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate

methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate (PubChem CID 137404848) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4,4-dicyclopentyloxy-2-methylidenebutanoate
PubChem CID137404848
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl 4,4-dicyclopentyloxy-2-methylidenebutanoate
SMILESC=C(CC(OC1CCCC1)OC1CCCC1)C(=O)OC
InChIInChI=1S/C16H26O4/c1-12(16(17)18-2)11-15(19-13-7-3-4-8-13)20-14-9-5-6-10-14/h13-15H,1,3-11H2,2H3
InChIKeyHCZLQVUMLQRMJB-UHFFFAOYSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate?
The IUPAC name of methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate (CID 137404848) is methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate.
What is the SMILES notation for methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate?
The canonical SMILES for methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate is C=C(CC(OC1CCCC1)OC1CCCC1)C(=O)OC.
What is the InChIKey of methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate?
The InChIKey is HCZLQVUMLQRMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-12(16(17)18-2)11-15(19-13-7-3-4-8-13)20-14-9-5-6-10-14/h13-15H,1,3-11H2,2H3.
What are the key properties of methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate?
methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate has a molecular weight of 282.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate is sourced from PubChem (CID 137404848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).