3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene

C16H23ClO — CID 66344311

IUPAC3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene
SMILESCCC1(C)C(Cl)CC1OCCCc1ccccc1
InChIInChI=1S/C16H23ClO/c1-3-16(2)14(17)12-15(16)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12H2,1-2H3
InChIKeyKTHIOSGMIGWKQA-UHFFFAOYSA-N
MW266.81 g/mol
LogP4.43
Rot. Bonds6

About 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene

3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene (PubChem CID 66344311) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene.

Molecular Properties

Compound Name3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene
PubChem CID66344311
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene
SMILESCCC1(C)C(Cl)CC1OCCCc1ccccc1
InChIInChI=1S/C16H23ClO/c1-3-16(2)14(17)12-15(16)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12H2,1-2H3
InChIKeyKTHIOSGMIGWKQA-UHFFFAOYSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.81
LogP ≤ 54.43
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 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene?
The IUPAC name of 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene (CID 66344311) is 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene.
What is the SMILES notation for 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene?
The canonical SMILES for 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene is CCC1(C)C(Cl)CC1OCCCc1ccccc1.
What is the InChIKey of 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene?
The InChIKey is KTHIOSGMIGWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-3-16(2)14(17)12-15(16)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12H2,1-2H3.
What are the key properties of 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene?
3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene has a molecular weight of 266.81 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-ethyl-2-methylcyclobutyl)oxypropylbenzene is sourced from PubChem (CID 66344311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).