(3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol

C10H21ClO3 — CID 138654470

IUPAC(3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol
SMILESCCCCC(OC)O[C@H](CCl)CCO
InChIInChI=1S/C10H21ClO3/c1-3-4-5-10(13-2)14-9(8-11)6-7-12/h9-10,12H,3-8H2,1-2H3/t9-,10?/m0/s1
InChIKeyWAPVNVZSPLNMPR-RGURZIINSA-N
MW224.73 g/mol
LogP2.16
Rot. Bonds9

About (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol

(3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol (PubChem CID 138654470) has the molecular formula C10H21ClO3 and a molecular weight of 224.73 g/mol. Its IUPAC name is (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol.

Molecular Properties

Compound Name(3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol
PubChem CID138654470
Molecular FormulaC10H21ClO3
Molecular Weight224.73 g/mol
Exact Mass224.12
IUPAC Name(3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol
SMILESCCCCC(OC)O[C@H](CCl)CCO
InChIInChI=1S/C10H21ClO3/c1-3-4-5-10(13-2)14-9(8-11)6-7-12/h9-10,12H,3-8H2,1-2H3/t9-,10?/m0/s1
InChIKeyWAPVNVZSPLNMPR-RGURZIINSA-N
XLogP2.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol?
The IUPAC name of (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol (CID 138654470) is (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol.
What is the SMILES notation for (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol?
The canonical SMILES for (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol is CCCCC(OC)O[C@H](CCl)CCO.
What is the InChIKey of (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol?
The InChIKey is WAPVNVZSPLNMPR-RGURZIINSA-N. The full InChI is InChI=1S/C10H21ClO3/c1-3-4-5-10(13-2)14-9(8-11)6-7-12/h9-10,12H,3-8H2,1-2H3/t9-,10?/m0/s1.
What are the key properties of (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol?
(3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol has a molecular weight of 224.73 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol is sourced from PubChem (CID 138654470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).