(4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate

C22H28O4 — CID 145063823

IUPAC(4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate
SMILESCC1=CCC(OC(O)C2CCC(C(=O)Oc3ccc(C)cc3)CC2)C=C1
InChIInChI=1S/C22H28O4/c1-15-3-11-19(12-4-15)25-21(23)17-7-9-18(10-8-17)22(24)26-20-13-5-16(2)6-14-20/h3-6,11-13,17-18,20,22,24H,7-10,14H2,1-2H3
InChIKeySYCLARANGXPZAB-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.32
Rot. Bonds5

About (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate

(4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate (PubChem CID 145063823) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate
PubChem CID145063823
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate
SMILESCC1=CCC(OC(O)C2CCC(C(=O)Oc3ccc(C)cc3)CC2)C=C1
InChIInChI=1S/C22H28O4/c1-15-3-11-19(12-4-15)25-21(23)17-7-9-18(10-8-17)22(24)26-20-13-5-16(2)6-14-20/h3-6,11-13,17-18,20,22,24H,7-10,14H2,1-2H3
InChIKeySYCLARANGXPZAB-UHFFFAOYSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
(4-methylphenyl) 1-(4-methylphenyl)piperidine-4-carboxylate
CID 139337231
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
CID 88914871
CID 88914871
(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate
CID 134467382
4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate
CID 59428985
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate (CID 145063823) is (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate is CC1=CCC(OC(O)C2CCC(C(=O)Oc3ccc(C)cc3)CC2)C=C1.
What is the InChIKey of (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate?
The InChIKey is SYCLARANGXPZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-15-3-11-19(12-4-15)25-21(23)17-7-9-18(10-8-17)22(24)26-20-13-5-16(2)6-14-20/h3-6,11-13,17-18,20,22,24H,7-10,14H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate?
(4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 145063823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).