3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane

C13H23ClO — CID 103066019

IUPAC3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane
SMILESC=C(CCl)COC1CC(C)CC(C)(C)C1
InChIInChI=1S/C13H23ClO/c1-10-5-12(7-13(3,4)6-10)15-9-11(2)8-14/h10,12H,2,5-9H2,1,3-4H3
InChIKeySRYJCTHIFLRBQT-UHFFFAOYSA-N
MW230.78 g/mol
LogP4.01
Rot. Bonds4

About 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane

3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane (PubChem CID 103066019) has the molecular formula C13H23ClO and a molecular weight of 230.78 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane
PubChem CID103066019
Molecular FormulaC13H23ClO
Molecular Weight230.78 g/mol
Exact Mass230.14
IUPAC Name3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane
SMILESC=C(CCl)COC1CC(C)CC(C)(C)C1
InChIInChI=1S/C13H23ClO/c1-10-5-12(7-13(3,4)6-10)15-9-11(2)8-14/h10,12H,2,5-9H2,1,3-4H3
InChIKeySRYJCTHIFLRBQT-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-Chloro-2-methylprop-2-enoxy)-4-methylcyclohexane
CID 721788
1-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylcyclohexane
CID 721789
(2Z)-3-chloro-2-methyl-1-(4-methylcyclohexyloxy)prop-2-ene
CID 7801279
3-(4-Chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane
CID 77051551
1-(4-Chlorobut-2-enoxy)-3,5-dimethylcyclohexane
CID 77054187
1-[2-(Chloromethyl)prop-2-enoxy]-4-methylcyclohexane
CID 103065984
1-[2-(Chloromethyl)prop-2-enoxy]-2-methylcyclohexane
CID 103065986
2-[2-(Chloromethyl)prop-2-enoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 103065994
1-[2-(Chloromethyl)prop-2-enoxy]-3-methylcyclohexane
CID 103066026
1-[2-(Chloromethyl)prop-2-enoxy]-3-ethylcyclohexane
CID 103066139
1-[2-(Chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane
CID 103066142
4-[2-(Chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane
CID 103066143

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane (CID 103066019) is 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane is C=C(CCl)COC1CC(C)CC(C)(C)C1.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane?
The InChIKey is SRYJCTHIFLRBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO/c1-10-5-12(7-13(3,4)6-10)15-9-11(2)8-14/h10,12H,2,5-9H2,1,3-4H3.
What are the key properties of 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane?
3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane has a molecular weight of 230.78 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 103066019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).