4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane

C13H23ClO2 — CID 79923043

IUPAC4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane
SMILESCC(CCl)CC1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H23ClO2/c1-11(10-14)8-12-2-5-16-13(9-12)3-6-15-7-4-13/h11-12H,2-10H2,1H3
InChIKeyPKMZSMZMJVCVGD-UHFFFAOYSA-N
MW246.78 g/mol
LogP3.23
Rot. Bonds3

About 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane

4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane (PubChem CID 79923043) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane
PubChem CID79923043
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane
SMILESCC(CCl)CC1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H23ClO2/c1-11(10-14)8-12-2-5-16-13(9-12)3-6-15-7-4-13/h11-12H,2-10H2,1H3
InChIKeyPKMZSMZMJVCVGD-UHFFFAOYSA-N
XLogP3.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-2-methylpropan-1-amine
CID 79923262
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
CID 81009039
2-methyl-3-(6-oxaspiro[4.5]decan-9-yl)propan-1-amine
CID 79924373
N-ethyl-2-methyl-3-(5-oxaspiro[3.5]nonan-8-yl)propan-1-amine
CID 79923385
2-methyl-N-(2-methylpropyl)-3-(6-oxaspiro[4.5]decan-9-yl)propan-1-amine
CID 79923005
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylpropan-1-amine
CID 79924224
2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 79899396
4-methyl-1,9-dioxaspiro[5.5]undecane
CID 131067264
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-methylpentan-1-ol
CID 115820832
N-(1-methylsulfanylpropan-2-yl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 113472784
2-cyclobutyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanamine
CID 103169144
N-(5-oxaspiro[3.5]nonan-8-ylmethyl)propan-2-amine
CID 79914114

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane?
The IUPAC name of 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane (CID 79923043) is 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane is CC(CCl)CC1CCOC2(CCOCC2)C1.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane?
The InChIKey is PKMZSMZMJVCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-11(10-14)8-12-2-5-16-13(9-12)3-6-15-7-4-13/h11-12H,2-10H2,1H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane?
4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane has a molecular weight of 246.78 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane is sourced from PubChem (CID 79923043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).