2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane

C18H25ClO — CID 102902263

IUPAC2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
SMILESCc1ccc(C(CCl)CC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C18H25ClO/c1-14-4-6-15(7-5-14)16(13-19)12-17-8-11-18(20-17)9-2-3-10-18/h4-7,16-17H,2-3,8-13H2,1H3
InChIKeyPEGPKCUMDROPFJ-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.20
Rot. Bonds4

About 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane

2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane (PubChem CID 102902263) has the molecular formula C18H25ClO and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
PubChem CID102902263
Molecular FormulaC18H25ClO
Molecular Weight292.85 g/mol
Exact Mass292.16
IUPAC Name2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
SMILESCc1ccc(C(CCl)CC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C18H25ClO/c1-14-4-6-15(7-5-14)16(13-19)12-17-8-11-18(20-17)9-2-3-10-18/h4-7,16-17H,2-3,8-13H2,1H3
InChIKeyPEGPKCUMDROPFJ-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-2-(4-methylphenyl)propyl]-5-methyloxolane
CID 103142699
N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896721
2-[3-chloro-2-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
CID 79435863
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
CID 102899325
2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile
CID 102900733
2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane
CID 102899979
1-(3-methylphenyl)-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-amine
CID 102901771
diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate
CID 102899337
(1S)-1-(3-methylphenyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897573
1-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-2-amine
CID 102900844
1-[4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanamine
CID 102896304
(1S)-1-[3-methyl-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898677

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane (CID 102902263) is 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane is Cc1ccc(C(CCl)CC2CCC3(CCCC3)O2)cc1.
What is the InChIKey of 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane?
The InChIKey is PEGPKCUMDROPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO/c1-14-4-6-15(7-5-14)16(13-19)12-17-8-11-18(20-17)9-2-3-10-18/h4-7,16-17H,2-3,8-13H2,1H3.
What are the key properties of 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane?
2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane has a molecular weight of 292.85 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102902263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).