(3S)-7-chloro-3-methylheptan-1-ol

C8H17ClO — CID 139766847

IUPAC(3S)-7-chloro-3-methylheptan-1-ol
SMILESC[C@H](CCO)CCCCCl
InChIInChI=1S/C8H17ClO/c1-8(5-7-10)4-2-3-6-9/h8,10H,2-7H2,1H3/t8-/m0/s1
InChIKeyFMUFLNHETMUAFD-QMMMGPOBSA-N
MW164.68 g/mol
LogP2.41
Rot. Bonds6

About (3S)-7-chloro-3-methylheptan-1-ol

(3S)-7-chloro-3-methylheptan-1-ol (PubChem CID 139766847) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is (3S)-7-chloro-3-methylheptan-1-ol.

Molecular Properties

Compound Name(3S)-7-chloro-3-methylheptan-1-ol
PubChem CID139766847
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Name(3S)-7-chloro-3-methylheptan-1-ol
SMILESC[C@H](CCO)CCCCCl
InChIInChI=1S/C8H17ClO/c1-8(5-7-10)4-2-3-6-9/h8,10H,2-7H2,1H3/t8-/m0/s1
InChIKeyFMUFLNHETMUAFD-QMMMGPOBSA-N
XLogP2.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 (3S)-7-chloro-3-methylheptan-1-ol?
The IUPAC name of (3S)-7-chloro-3-methylheptan-1-ol (CID 139766847) is (3S)-7-chloro-3-methylheptan-1-ol.
What is the SMILES notation for (3S)-7-chloro-3-methylheptan-1-ol?
The canonical SMILES for (3S)-7-chloro-3-methylheptan-1-ol is C[C@H](CCO)CCCCCl.
What is the InChIKey of (3S)-7-chloro-3-methylheptan-1-ol?
The InChIKey is FMUFLNHETMUAFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17ClO/c1-8(5-7-10)4-2-3-6-9/h8,10H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-7-chloro-3-methylheptan-1-ol?
(3S)-7-chloro-3-methylheptan-1-ol has a molecular weight of 164.68 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-methylheptan-1-ol is sourced from PubChem (CID 139766847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).