methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate

C17H26O4 — CID 10946323

IUPACmethyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate
SMILESC=CC(C(=O)OC)[C@H]1CCC2(OCCO2)[C@@H]1CC(=C)CC
InChIInChI=1S/C17H26O4/c1-5-12(3)11-15-14(13(6-2)16(18)19-4)7-8-17(15)20-9-10-21-17/h6,13-15H,2-3,5,7-11H2,1,4H3/t13?,14-,15-/m1/s1
InChIKeyVVYKMMGXHVKNIF-JVIGXAJISA-N
MW294.39 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate

methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate (PubChem CID 10946323) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate
PubChem CID10946323
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate
SMILESC=CC(C(=O)OC)[C@H]1CCC2(OCCO2)[C@@H]1CC(=C)CC
InChIInChI=1S/C17H26O4/c1-5-12(3)11-15-14(13(6-2)16(18)19-4)7-8-17(15)20-9-10-21-17/h6,13-15H,2-3,5,7-11H2,1,4H3/t13?,14-,15-/m1/s1
InChIKeyVVYKMMGXHVKNIF-JVIGXAJISA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate?
The IUPAC name of methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate (CID 10946323) is methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate.
What is the SMILES notation for methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate?
The canonical SMILES for methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate is C=CC(C(=O)OC)[C@H]1CCC2(OCCO2)[C@@H]1CC(=C)CC.
What is the InChIKey of methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate?
The InChIKey is VVYKMMGXHVKNIF-JVIGXAJISA-N. The full InChI is InChI=1S/C17H26O4/c1-5-12(3)11-15-14(13(6-2)16(18)19-4)7-8-17(15)20-9-10-21-17/h6,13-15H,2-3,5,7-11H2,1,4H3/t13?,14-,15-/m1/s1.
What are the key properties of methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate?
methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate has a molecular weight of 294.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate is sourced from PubChem (CID 10946323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).