trans-(1R,2R)-1-chloro-2-propoxycyclohexane

C9H17ClO — CID 14473588

IUPACtrans-(1R,2R)-1-chloro-2-propoxycyclohexane
SMILESCCCO[C@@H]1CCCC[C@H]1Cl
InChIInChI=1S/C9H17ClO/c1-2-7-11-9-6-4-3-5-8(9)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyNABGZHYZDHRVJQ-RKDXNWHRSA-N
MW176.69 g/mol
LogP2.96
Rot. Bonds3

About trans-(1R,2R)-1-chloro-2-propoxycyclohexane

trans-(1R,2R)-1-chloro-2-propoxycyclohexane (PubChem CID 14473588) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is trans-(1R,2R)-1-chloro-2-propoxycyclohexane.

Molecular Properties

Compound Nametrans-(1R,2R)-1-chloro-2-propoxycyclohexane
PubChem CID14473588
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Nametrans-(1R,2R)-1-chloro-2-propoxycyclohexane
SMILESCCCO[C@@H]1CCCC[C@H]1Cl
InChIInChI=1S/C9H17ClO/c1-2-7-11-9-6-4-3-5-8(9)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyNABGZHYZDHRVJQ-RKDXNWHRSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-chloro-2-propoxycyclohexane?
The IUPAC name of trans-(1R,2R)-1-chloro-2-propoxycyclohexane (CID 14473588) is trans-(1R,2R)-1-chloro-2-propoxycyclohexane.
What is the SMILES notation for trans-(1R,2R)-1-chloro-2-propoxycyclohexane?
The canonical SMILES for trans-(1R,2R)-1-chloro-2-propoxycyclohexane is CCCO[C@@H]1CCCC[C@H]1Cl.
What is the InChIKey of trans-(1R,2R)-1-chloro-2-propoxycyclohexane?
The InChIKey is NABGZHYZDHRVJQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17ClO/c1-2-7-11-9-6-4-3-5-8(9)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-1-chloro-2-propoxycyclohexane?
trans-(1R,2R)-1-chloro-2-propoxycyclohexane has a molecular weight of 176.69 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-chloro-2-propoxycyclohexane is sourced from PubChem (CID 14473588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).