methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate

C18H24O3 — CID 59504388

IUPACmethyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate
SMILESCOC(=O)CC1=C(c2cccc(OC)c2)CCC(C)(C)C1
InChIInChI=1S/C18H24O3/c1-18(2)9-8-16(14(12-18)11-17(19)21-4)13-6-5-7-15(10-13)20-3/h5-7,10H,8-9,11-12H2,1-4H3
InChIKeyWDLXGXHGCLWORL-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.22
Rot. Bonds4

About methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate

methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate (PubChem CID 59504388) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate
PubChem CID59504388
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namemethyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate
SMILESCOC(=O)CC1=C(c2cccc(OC)c2)CCC(C)(C)C1
InChIInChI=1S/C18H24O3/c1-18(2)9-8-16(14(12-18)11-17(19)21-4)13-6-5-7-15(10-13)20-3/h5-7,10H,8-9,11-12H2,1-4H3
InChIKeyWDLXGXHGCLWORL-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 174226515
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2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one
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CID 79698743
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
2-[4-(3-methoxyphenyl)phenyl]ethanol
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate?
The IUPAC name of methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate (CID 59504388) is methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate is COC(=O)CC1=C(c2cccc(OC)c2)CCC(C)(C)C1.
What is the InChIKey of methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate?
The InChIKey is WDLXGXHGCLWORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-18(2)9-8-16(14(12-18)11-17(19)21-4)13-6-5-7-15(10-13)20-3/h5-7,10H,8-9,11-12H2,1-4H3.
What are the key properties of methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate?
methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate has a molecular weight of 288.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate is sourced from PubChem (CID 59504388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).