[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate

C18H22O3 — CID 101152308

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2ccccc2OC)CC1
InChIInChI=1S/C18H22O3/c1-13(2)15-10-8-14(9-11-15)12-21-18(19)16-6-4-5-7-17(16)20-3/h4-8,15H,1,9-12H2,2-3H3/t15-/m1/s1
InChIKeyWPCNHZFKGYKGLX-OAHLLOKOSA-N
MW286.37 g/mol
LogP4.15
Rot. Bonds5

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate (PubChem CID 101152308) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate
PubChem CID101152308
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2ccccc2OC)CC1
InChIInChI=1S/C18H22O3/c1-13(2)15-10-8-14(9-11-15)12-21-18(19)16-6-4-5-7-17(16)20-3/h4-8,15H,1,9-12H2,2-3H3/t15-/m1/s1
InChIKeyWPCNHZFKGYKGLX-OAHLLOKOSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-1-en-2-ylcyclohexen-1-yl)methyl cyclohexanecarboxylate
CID 134301847
4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
CID 157108843
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
CID 162522511
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268
methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate
CID 138964508
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-acetyl-3-(2-methoxybenzoyl)-1,2-dihydroimidazol-5-yl]methyl 2-methoxybenzoate
CID 140602615
2-oxoethyl 2-methoxybenzoate
CID 87871956
1-(methylsulfanylmethyl)-4-prop-1-en-2-ylcyclohexene
CID 71343459

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate (CID 101152308) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate is C=C(C)[C@@H]1CC=C(COC(=O)c2ccccc2OC)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate?
The InChIKey is WPCNHZFKGYKGLX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22O3/c1-13(2)15-10-8-14(9-11-15)12-21-18(19)16-6-4-5-7-17(16)20-3/h4-8,15H,1,9-12H2,2-3H3/t15-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate has a molecular weight of 286.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate is sourced from PubChem (CID 101152308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).