(4S)-1-chloro-4-methoxyheptane

C8H17ClO — CID 97035520

IUPAC(4S)-1-chloro-4-methoxyheptane
SMILESCCC[C@@H](CCCCl)OC
InChIInChI=1S/C8H17ClO/c1-3-5-8(10-2)6-4-7-9/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyZCNDDFFWEPNTDG-QMMMGPOBSA-N
MW164.68 g/mol
LogP2.82
Rot. Bonds6

About (4S)-1-chloro-4-methoxyheptane

(4S)-1-chloro-4-methoxyheptane (PubChem CID 97035520) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is (4S)-1-chloro-4-methoxyheptane.

Molecular Properties

Compound Name(4S)-1-chloro-4-methoxyheptane
PubChem CID97035520
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Name(4S)-1-chloro-4-methoxyheptane
SMILESCCC[C@@H](CCCCl)OC
InChIInChI=1S/C8H17ClO/c1-3-5-8(10-2)6-4-7-9/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyZCNDDFFWEPNTDG-QMMMGPOBSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 52.82
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 (4S)-1-chloro-4-methoxyheptane?
The IUPAC name of (4S)-1-chloro-4-methoxyheptane (CID 97035520) is (4S)-1-chloro-4-methoxyheptane.
What is the SMILES notation for (4S)-1-chloro-4-methoxyheptane?
The canonical SMILES for (4S)-1-chloro-4-methoxyheptane is CCC[C@@H](CCCCl)OC.
What is the InChIKey of (4S)-1-chloro-4-methoxyheptane?
The InChIKey is ZCNDDFFWEPNTDG-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17ClO/c1-3-5-8(10-2)6-4-7-9/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (4S)-1-chloro-4-methoxyheptane?
(4S)-1-chloro-4-methoxyheptane has a molecular weight of 164.68 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-chloro-4-methoxyheptane is sourced from PubChem (CID 97035520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).