ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C18H30O4 — CID 123551442

IUPACethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESC=C(CC1(C(=O)OCC)CCC2(CC1)OCCO2)C(C)CC
InChIInChI=1S/C18H30O4/c1-5-14(3)15(4)13-17(16(19)20-6-2)7-9-18(10-8-17)21-11-12-22-18/h14H,4-13H2,1-3H3
InChIKeyALLWONDFSLURFO-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.85
Rot. Bonds6

About ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 123551442) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID123551442
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESC=C(CC1(C(=O)OCC)CCC2(CC1)OCCO2)C(C)CC
InChIInChI=1S/C18H30O4/c1-5-14(3)15(4)13-17(16(19)20-6-2)7-9-18(10-8-17)21-11-12-22-18/h14H,4-13H2,1-3H3
InChIKeyALLWONDFSLURFO-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 123551442) is ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is C=C(CC1(C(=O)OCC)CCC2(CC1)OCCO2)C(C)CC.
What is the InChIKey of ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is ALLWONDFSLURFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-14(3)15(4)13-17(16(19)20-6-2)7-9-18(10-8-17)21-11-12-22-18/h14H,4-13H2,1-3H3.
What are the key properties of ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 123551442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).