(1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane

C16H29ClO — CID 67883714

IUPAC(1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC[C@@H](CCOCCCCCCl)[C@H]1C2
InChIInChI=1S/C16H29ClO/c1-16(2)14-7-6-13(15(16)12-14)8-11-18-10-5-3-4-9-17/h13-15H,3-12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyVWRBPCHVTBUUAH-SOUVJXGZSA-N
MW272.86 g/mol
LogP4.87
Rot. Bonds8

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

(1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane (PubChem CID 67883714) has the molecular formula C16H29ClO and a molecular weight of 272.86 g/mol. Its IUPAC name is (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane
PubChem CID67883714
Molecular FormulaC16H29ClO
Molecular Weight272.86 g/mol
Exact Mass272.19
IUPAC Name(1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC[C@@H](CCOCCCCCCl)[C@H]1C2
InChIInChI=1S/C16H29ClO/c1-16(2)14-7-6-13(15(16)12-14)8-11-18-10-5-3-4-9-17/h13-15H,3-12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyVWRBPCHVTBUUAH-SOUVJXGZSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.86
LogP ≤ 54.87
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 (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane (CID 67883714) is (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane is CC1(C)[C@H]2CC[C@@H](CCOCCCCCCl)[C@H]1C2.
What is the InChIKey of (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The InChIKey is VWRBPCHVTBUUAH-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H29ClO/c1-16(2)14-7-6-13(15(16)12-14)8-11-18-10-5-3-4-9-17/h13-15H,3-12H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane?
(1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane has a molecular weight of 272.86 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-[2-(5-chloropentoxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 67883714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).