(3S,5R)-1-chloro-5-ethoxy-3-methylhexane

C9H19ClO — CID 129235305

IUPAC(3S,5R)-1-chloro-5-ethoxy-3-methylhexane
SMILESCCO[C@H](C)C[C@H](C)CCCl
InChIInChI=1S/C9H19ClO/c1-4-11-9(3)7-8(2)5-6-10/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyVPKOYIJAOLCPIO-RKDXNWHRSA-N
MW178.70 g/mol
LogP3.07
Rot. Bonds6

About (3S,5R)-1-chloro-5-ethoxy-3-methylhexane

(3S,5R)-1-chloro-5-ethoxy-3-methylhexane (PubChem CID 129235305) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is (3S,5R)-1-chloro-5-ethoxy-3-methylhexane.

Molecular Properties

Compound Name(3S,5R)-1-chloro-5-ethoxy-3-methylhexane
PubChem CID129235305
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name(3S,5R)-1-chloro-5-ethoxy-3-methylhexane
SMILESCCO[C@H](C)C[C@H](C)CCCl
InChIInChI=1S/C9H19ClO/c1-4-11-9(3)7-8(2)5-6-10/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyVPKOYIJAOLCPIO-RKDXNWHRSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 53.07
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 (3S,5R)-1-chloro-5-ethoxy-3-methylhexane?
The IUPAC name of (3S,5R)-1-chloro-5-ethoxy-3-methylhexane (CID 129235305) is (3S,5R)-1-chloro-5-ethoxy-3-methylhexane.
What is the SMILES notation for (3S,5R)-1-chloro-5-ethoxy-3-methylhexane?
The canonical SMILES for (3S,5R)-1-chloro-5-ethoxy-3-methylhexane is CCO[C@H](C)C[C@H](C)CCCl.
What is the InChIKey of (3S,5R)-1-chloro-5-ethoxy-3-methylhexane?
The InChIKey is VPKOYIJAOLCPIO-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H19ClO/c1-4-11-9(3)7-8(2)5-6-10/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (3S,5R)-1-chloro-5-ethoxy-3-methylhexane?
(3S,5R)-1-chloro-5-ethoxy-3-methylhexane has a molecular weight of 178.70 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-chloro-5-ethoxy-3-methylhexane is sourced from PubChem (CID 129235305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).