4-chloro-1-(4-ethylcyclohexyl)butan-1-ol

C12H23ClO — CID 66044448

IUPAC4-chloro-1-(4-ethylcyclohexyl)butan-1-ol
SMILESCCC1CCC(C(O)CCCCl)CC1
InChIInChI=1S/C12H23ClO/c1-2-10-5-7-11(8-6-10)12(14)4-3-9-13/h10-12,14H,2-9H2,1H3
InChIKeyMZTWZNKSRTYUQF-UHFFFAOYSA-N
MW218.77 g/mol
LogP3.58
Rot. Bonds5

About 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol

4-chloro-1-(4-ethylcyclohexyl)butan-1-ol (PubChem CID 66044448) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol.

Molecular Properties

Compound Name4-chloro-1-(4-ethylcyclohexyl)butan-1-ol
PubChem CID66044448
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name4-chloro-1-(4-ethylcyclohexyl)butan-1-ol
SMILESCCC1CCC(C(O)CCCCl)CC1
InChIInChI=1S/C12H23ClO/c1-2-10-5-7-11(8-6-10)12(14)4-3-9-13/h10-12,14H,2-9H2,1H3
InChIKeyMZTWZNKSRTYUQF-UHFFFAOYSA-N
XLogP3.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol?
The IUPAC name of 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol (CID 66044448) is 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol.
What is the SMILES notation for 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol?
The canonical SMILES for 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol is CCC1CCC(C(O)CCCCl)CC1.
What is the InChIKey of 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol?
The InChIKey is MZTWZNKSRTYUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-2-10-5-7-11(8-6-10)12(14)4-3-9-13/h10-12,14H,2-9H2,1H3.
What are the key properties of 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol?
4-chloro-1-(4-ethylcyclohexyl)butan-1-ol has a molecular weight of 218.77 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-ethylcyclohexyl)butan-1-ol is sourced from PubChem (CID 66044448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).