(1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane

C15H27ClO — CID 22850938

IUPAC(1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC[C@@H](CCOCCCCCl)[C@@H]1C2
InChIInChI=1S/C15H27ClO/c1-15(2)13-6-5-12(14(15)11-13)7-10-17-9-4-3-8-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyVTUBIQXHSMCKRK-IHRRRGAJSA-N
MW258.83 g/mol
LogP4.48
Rot. Bonds7

About (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane

(1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane (PubChem CID 22850938) has the molecular formula C15H27ClO and a molecular weight of 258.83 g/mol. Its IUPAC name is (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane
PubChem CID22850938
Molecular FormulaC15H27ClO
Molecular Weight258.83 g/mol
Exact Mass258.18
IUPAC Name(1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC[C@@H](CCOCCCCCl)[C@@H]1C2
InChIInChI=1S/C15H27ClO/c1-15(2)13-6-5-12(14(15)11-13)7-10-17-9-4-3-8-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyVTUBIQXHSMCKRK-IHRRRGAJSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.83
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane (CID 22850938) is (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane is CC1(C)[C@H]2CC[C@@H](CCOCCCCCl)[C@@H]1C2.
What is the InChIKey of (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The InChIKey is VTUBIQXHSMCKRK-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H27ClO/c1-15(2)13-6-5-12(14(15)11-13)7-10-17-9-4-3-8-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane?
(1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane has a molecular weight of 258.83 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[2-(4-chlorobutoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 22850938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).