benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate

C21H30O3 — CID 11255989

IUPACbenzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate
SMILESC=C(CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H30O3/c1-15(2)19-11-10-16(3)12-20(19)23-13-17(4)21(22)24-14-18-8-6-5-7-9-18/h5-9,15-16,19-20H,4,10-14H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyCBKDTUNDFXCZOV-LSTHTHJFSA-N
MW330.47 g/mol
LogP4.76
Rot. Bonds7

About benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate

benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate (PubChem CID 11255989) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate
PubChem CID11255989
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namebenzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate
SMILESC=C(CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H30O3/c1-15(2)19-11-10-16(3)12-20(19)23-13-17(4)21(22)24-14-18-8-6-5-7-9-18/h5-9,15-16,19-20H,4,10-14H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyCBKDTUNDFXCZOV-LSTHTHJFSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate with MolForge

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Related Compounds

2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
CID 43099520
1-(2-chlorophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 43798255
2-[(1S,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]propan-1-ol
CID 57170894
N-[2-(benzylsulfonylamino)ethyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
CID 47029916
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
CID 139845096
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-N-(1-phenylethylsulfonyl)acetamide
CID 167875838

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate?
The IUPAC name of benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate (CID 11255989) is benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate.
What is the SMILES notation for benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate?
The canonical SMILES for benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate is C=C(CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate?
The InChIKey is CBKDTUNDFXCZOV-LSTHTHJFSA-N. The full InChI is InChI=1S/C21H30O3/c1-15(2)19-11-10-16(3)12-20(19)23-13-17(4)21(22)24-14-18-8-6-5-7-9-18/h5-9,15-16,19-20H,4,10-14H2,1-3H3/t16-,19+,20-/m1/s1.
What are the key properties of benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate?
benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate has a molecular weight of 330.47 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate is sourced from PubChem (CID 11255989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).