2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane

C18H27ClO2 — CID 83940779

IUPAC2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane
SMILESCCCOc1c(C)cc(Cl)c(C)c1C(CC)CC1OC1C
InChIInChI=1S/C18H27ClO2/c1-6-8-20-18-11(3)9-15(19)12(4)17(18)14(7-2)10-16-13(5)21-16/h9,13-14,16H,6-8,10H2,1-5H3
InChIKeyYCZOCLRMJSYRDY-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.42
Rot. Bonds7

About 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane

2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane (PubChem CID 83940779) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane
PubChem CID83940779
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane
SMILESCCCOc1c(C)cc(Cl)c(C)c1C(CC)CC1OC1C
InChIInChI=1S/C18H27ClO2/c1-6-8-20-18-11(3)9-15(19)12(4)17(18)14(7-2)10-16-13(5)21-16/h9,13-14,16H,6-8,10H2,1-5H3
InChIKeyYCZOCLRMJSYRDY-UHFFFAOYSA-N
XLogP5.42
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
CID 83940530
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate
CID 112719427
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine
CID 83940695
1-chloro-4-ethoxy-2,5-dimethyl-3-[(Z)-oct-5-en-3-yl]benzene
CID 83940652
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83940722
2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane
CID 83943659
2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
CID 83941990
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
1-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-N-methylmethanamine
CID 82552354
2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane
CID 83928556
2-[2-(3,5-dimethyl-2-propoxyphenyl)ethyl]-3-methyloxirane
CID 83942245
2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
CID 83936677

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane?
The IUPAC name of 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane (CID 83940779) is 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane is CCCOc1c(C)cc(Cl)c(C)c1C(CC)CC1OC1C.
What is the InChIKey of 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane?
The InChIKey is YCZOCLRMJSYRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-6-8-20-18-11(3)9-15(19)12(4)17(18)14(7-2)10-16-13(5)21-16/h9,13-14,16H,6-8,10H2,1-5H3.
What are the key properties of 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane?
2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane has a molecular weight of 310.87 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane is sourced from PubChem (CID 83940779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).