1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane

C18H37ClO — CID 143264238

IUPAC1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane
SMILESCC.CCCCOCCCCCC1CCCCC1CCl
InChIInChI=1S/C16H31ClO.C2H6/c1-2-3-12-18-13-8-4-5-9-15-10-6-7-11-16(15)14-17;1-2/h15-16H,2-14H2,1H3;1-2H3
InChIKeyJWKQZMNSWDNDBW-UHFFFAOYSA-N
MW304.95 g/mol
LogP6.43
Rot. Bonds10

About 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane

1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane (PubChem CID 143264238) has the molecular formula C18H37ClO and a molecular weight of 304.95 g/mol. Its IUPAC name is 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane.

Molecular Properties

Compound Name1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane
PubChem CID143264238
Molecular FormulaC18H37ClO
Molecular Weight304.95 g/mol
Exact Mass304.25
IUPAC Name1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane
SMILESCC.CCCCOCCCCCC1CCCCC1CCl
InChIInChI=1S/C16H31ClO.C2H6/c1-2-3-12-18-13-8-4-5-9-15-10-6-7-11-16(15)14-17;1-2/h15-16H,2-14H2,1H3;1-2H3
InChIKeyJWKQZMNSWDNDBW-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.95
LogP ≤ 56.43
H-Bond Donors ≤ 50
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 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane?
The IUPAC name of 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane (CID 143264238) is 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane.
What is the SMILES notation for 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane?
The canonical SMILES for 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane is CC.CCCCOCCCCCC1CCCCC1CCl.
What is the InChIKey of 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane?
The InChIKey is JWKQZMNSWDNDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO.C2H6/c1-2-3-12-18-13-8-4-5-9-15-10-6-7-11-16(15)14-17;1-2/h15-16H,2-14H2,1H3;1-2H3.
What are the key properties of 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane?
1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane has a molecular weight of 304.95 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butoxypentyl)-2-(chloromethyl)cyclohexane;ethane is sourced from PubChem (CID 143264238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).