spiro[5.5]undecan-4-yl 2-methylidenebutanoate

C16H26O2 — CID 91579712

IUPACspiro[5.5]undecan-4-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCC2(CCCCC2)C1
InChIInChI=1S/C16H26O2/c1-3-13(2)15(17)18-14-8-7-11-16(12-14)9-5-4-6-10-16/h14H,2-12H2,1H3
InChIKeyXFAHXMRRXOXIHZ-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.39
Rot. Bonds3

About spiro[5.5]undecan-4-yl 2-methylidenebutanoate

spiro[5.5]undecan-4-yl 2-methylidenebutanoate (PubChem CID 91579712) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is spiro[5.5]undecan-4-yl 2-methylidenebutanoate.

Molecular Properties

Compound Namespiro[5.5]undecan-4-yl 2-methylidenebutanoate
PubChem CID91579712
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namespiro[5.5]undecan-4-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCC2(CCCCC2)C1
InChIInChI=1S/C16H26O2/c1-3-13(2)15(17)18-14-8-7-11-16(12-14)9-5-4-6-10-16/h14H,2-12H2,1H3
InChIKeyXFAHXMRRXOXIHZ-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 2-methyl-, 1,1'-((1-methylethylidene)di-4,1-cyclohexanediyl) ester
CID 170237
Butanoic acid, 2-methylene-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 106816
Dicyclohexylmethyl 2-methylprop-2-enoate
CID 18921235
(3-Tert-butylcyclohexyl) 2-methylprop-2-enoate
CID 19994016
[1,1'-Bi(cyclohexane)]-4-yl 2-methylprop-2-enoate
CID 20129725
(3,3,5,5-Tetramethylcyclohexyl) 2-methylprop-2-enoate
CID 22226193
(3-Methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate
CID 54168219
(3,3,5-Trimethylcyclohexyl) 2-methylidenebutanoate
CID 57174016
1-(1-Adamantyl)propan-2-yl 2-methylprop-2-enoate
CID 66667267
1,2-Dicyclohexylethyl 2-methylprop-2-enoate
CID 67282706
1-(1-Methylcyclohexyl)propan-2-yl 2-methylprop-2-enoate
CID 69273036
(3,3,5-Triethylcyclohexyl) 2-methylprop-2-enoate
CID 70131429

Frequently Asked Questions

What is the IUPAC name of spiro[5.5]undecan-4-yl 2-methylidenebutanoate?
The IUPAC name of spiro[5.5]undecan-4-yl 2-methylidenebutanoate (CID 91579712) is spiro[5.5]undecan-4-yl 2-methylidenebutanoate.
What is the SMILES notation for spiro[5.5]undecan-4-yl 2-methylidenebutanoate?
The canonical SMILES for spiro[5.5]undecan-4-yl 2-methylidenebutanoate is C=C(CC)C(=O)OC1CCCC2(CCCCC2)C1.
What is the InChIKey of spiro[5.5]undecan-4-yl 2-methylidenebutanoate?
The InChIKey is XFAHXMRRXOXIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-13(2)15(17)18-14-8-7-11-16(12-14)9-5-4-6-10-16/h14H,2-12H2,1H3.
What are the key properties of spiro[5.5]undecan-4-yl 2-methylidenebutanoate?
spiro[5.5]undecan-4-yl 2-methylidenebutanoate has a molecular weight of 250.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5.5]undecan-4-yl 2-methylidenebutanoate is sourced from PubChem (CID 91579712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).