(4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate

C22H32O4 — CID 164684160

IUPAC(4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate
SMILESCOc1ccc(COC(=O)CCCC(C)(C)[C@@H]2CC[C@@H](C)C(=O)C2)cc1
InChIInChI=1S/C22H32O4/c1-16-7-10-18(14-20(16)23)22(2,3)13-5-6-21(24)26-15-17-8-11-19(25-4)12-9-17/h8-9,11-12,16,18H,5-7,10,13-15H2,1-4H3/t16-,18-/m1/s1
InChIKeyNLXDOFLTHBSRQW-SJLPKXTDSA-N
MW360.49 g/mol
LogP4.94
Rot. Bonds8

About (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate

(4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate (PubChem CID 164684160) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate
PubChem CID164684160
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate
SMILESCOc1ccc(COC(=O)CCCC(C)(C)[C@@H]2CC[C@@H](C)C(=O)C2)cc1
InChIInChI=1S/C22H32O4/c1-16-7-10-18(14-20(16)23)22(2,3)13-5-6-21(24)26-15-17-8-11-19(25-4)12-9-17/h8-9,11-12,16,18H,5-7,10,13-15H2,1-4H3/t16-,18-/m1/s1
InChIKeyNLXDOFLTHBSRQW-SJLPKXTDSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
CID 70319681
(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 158412747
6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
CID 139989016
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 10709356
(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
(4-methoxyphenyl)methyl silylformate
CID 123289214

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate?
The IUPAC name of (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate (CID 164684160) is (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate is COc1ccc(COC(=O)CCCC(C)(C)[C@@H]2CC[C@@H](C)C(=O)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate?
The InChIKey is NLXDOFLTHBSRQW-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H32O4/c1-16-7-10-18(14-20(16)23)22(2,3)13-5-6-21(24)26-15-17-8-11-19(25-4)12-9-17/h8-9,11-12,16,18H,5-7,10,13-15H2,1-4H3/t16-,18-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate?
(4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate has a molecular weight of 360.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 5-methyl-5-[(1R,4R)-4-methyl-3-oxocyclohexyl]hexanoate is sourced from PubChem (CID 164684160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).