8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane

C18H22ClNO2 — CID 140729087

IUPAC8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane
SMILES[C-]#[N+]C(CC)C1(c2ccc(Cl)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C18H22ClNO2/c1-3-16(20-2)17(14-4-6-15(19)7-5-14)8-10-18(11-9-17)21-12-13-22-18/h4-7,16H,3,8-13H2,1H3
InChIKeyHGVXLYWQYSYMBD-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.59
Rot. Bonds3

About 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane

8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 140729087) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane
PubChem CID140729087
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane
SMILES[C-]#[N+]C(CC)C1(c2ccc(Cl)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C18H22ClNO2/c1-3-16(20-2)17(14-4-6-15(19)7-5-14)8-10-18(11-9-17)21-12-13-22-18/h4-7,16H,3,8-13H2,1H3
InChIKeyHGVXLYWQYSYMBD-UHFFFAOYSA-N
XLogP4.59
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane (CID 140729087) is 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane is [C-]#[N+]C(CC)C1(c2ccc(Cl)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is HGVXLYWQYSYMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-3-16(20-2)17(14-4-6-15(19)7-5-14)8-10-18(11-9-17)21-12-13-22-18/h4-7,16H,3,8-13H2,1H3.
What are the key properties of 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane?
8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 319.83 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-8-(1-isocyanopropyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 140729087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).