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

C14H25ClO — CID 102899905

IUPAC2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane
SMILESCC(C)C(Cl)CCC1CCC2(CCCC2)O1
InChIInChI=1S/C14H25ClO/c1-11(2)13(15)6-5-12-7-10-14(16-12)8-3-4-9-14/h11-13H,3-10H2,1-2H3
InChIKeyPEJWTGNMKIYEKJ-UHFFFAOYSA-N
MW244.81 g/mol
LogP4.52
Rot. Bonds4

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

2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane (PubChem CID 102899905) has the molecular formula C14H25ClO and a molecular weight of 244.81 g/mol. Its IUPAC name is 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane
PubChem CID102899905
Molecular FormulaC14H25ClO
Molecular Weight244.81 g/mol
Exact Mass244.16
IUPAC Name2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane
SMILESCC(C)C(Cl)CCC1CCC2(CCCC2)O1
InChIInChI=1S/C14H25ClO/c1-11(2)13(15)6-5-12-7-10-14(16-12)8-3-4-9-14/h11-13H,3-10H2,1-2H3
InChIKeyPEJWTGNMKIYEKJ-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 54.52
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-3-cyclopentylpropyl)-1-oxaspiro[4.4]nonane
CID 102899975
2-methyl-4-(1-oxaspiro[4.5]decan-2-yl)butan-1-ol
CID 102901406
5-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)hexan-3-amine
CID 102899087
2-(3-bromopentyl)-1-oxaspiro[4.5]decane
CID 102899931
2-(3-chloro-2-methylbutyl)-1-oxaspiro[4.5]decane
CID 102899907
N-ethyl-1-(1-oxaspiro[4.4]nonan-2-yl)pentan-3-amine
CID 102898997
2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
CID 102900792
2-butyl-1-oxaspiro[4.5]decane
CID 154513555
2-methyl-6-(1-oxaspiro[4.5]decan-2-yl)-N-propylhexan-3-amine
CID 102901326
1-(1-oxaspiro[4.5]decan-2-yl)-N-propylhexan-3-amine
CID 102898990
2-[2-(1-bromoethyl)-3-methylbutyl]-1-oxaspiro[4.4]nonane
CID 102899958
1-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-2-amine
CID 102900844

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane (CID 102899905) is 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane is CC(C)C(Cl)CCC1CCC2(CCCC2)O1.
What is the InChIKey of 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane?
The InChIKey is PEJWTGNMKIYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO/c1-11(2)13(15)6-5-12-7-10-14(16-12)8-3-4-9-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane?
2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane has a molecular weight of 244.81 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102899905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).