[1-chloro-4-(3-methylbutoxy)butyl]cyclopropane

C12H23ClO — CID 63358311

IUPAC[1-chloro-4-(3-methylbutoxy)butyl]cyclopropane
SMILESCC(C)CCOCCCC(Cl)C1CC1
InChIInChI=1S/C12H23ClO/c1-10(2)7-9-14-8-3-4-12(13)11-5-6-11/h10-12H,3-9H2,1-2H3
InChIKeyIOLAVCWVCQLPRT-UHFFFAOYSA-N
MW218.77 g/mol
LogP3.85
Rot. Bonds8

About [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane

[1-chloro-4-(3-methylbutoxy)butyl]cyclopropane (PubChem CID 63358311) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane.

Molecular Properties

Compound Name[1-chloro-4-(3-methylbutoxy)butyl]cyclopropane
PubChem CID63358311
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name[1-chloro-4-(3-methylbutoxy)butyl]cyclopropane
SMILESCC(C)CCOCCCC(Cl)C1CC1
InChIInChI=1S/C12H23ClO/c1-10(2)7-9-14-8-3-4-12(13)11-5-6-11/h10-12H,3-9H2,1-2H3
InChIKeyIOLAVCWVCQLPRT-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 53.85
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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Related Compounds

4-chloro-1-(3-methylbutoxy)pentane
CID 55030995
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
1-(3-methoxypropoxy)-3-methylbutane
CID 18925853
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
N-methyl-5-(3-methylbutoxy)pentan-2-amine
CID 61484601
1-cyclopropyl-2-(4-methylpentoxy)ethanamine
CID 63906046
N-(3-chloropropyl)-N-[2-(3-methylbutoxy)ethyl]cyclobutanamine
CID 102860630
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841

Frequently Asked Questions

What is the IUPAC name of [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane?
The IUPAC name of [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane (CID 63358311) is [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane.
What is the SMILES notation for [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane?
The canonical SMILES for [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane is CC(C)CCOCCCC(Cl)C1CC1.
What is the InChIKey of [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane?
The InChIKey is IOLAVCWVCQLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-10(2)7-9-14-8-3-4-12(13)11-5-6-11/h10-12H,3-9H2,1-2H3.
What are the key properties of [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane?
[1-chloro-4-(3-methylbutoxy)butyl]cyclopropane has a molecular weight of 218.77 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-4-(3-methylbutoxy)butyl]cyclopropane is sourced from PubChem (CID 63358311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).