(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate

C25H28O2 — CID 101186707

IUPAC(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate
SMILESCC(C)C1CCC(C)C(OC(=O)c2c3ccccc3cc3ccccc23)C1
InChIInChI=1S/C25H28O2/c1-16(2)18-13-12-17(3)23(15-18)27-25(26)24-21-10-6-4-8-19(21)14-20-9-5-7-11-22(20)24/h4-11,14,16-18,23H,12-13,15H2,1-3H3
InChIKeyXIWFJPSFTNDLNT-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.61
Rot. Bonds3

About (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate

(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate (PubChem CID 101186707) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate
PubChem CID101186707
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate
SMILESCC(C)C1CCC(C)C(OC(=O)c2c3ccccc3cc3ccccc23)C1
InChIInChI=1S/C25H28O2/c1-16(2)18-13-12-17(3)23(15-18)27-25(26)24-21-10-6-4-8-19(21)14-20-9-5-7-11-22(20)24/h4-11,14,16-18,23H,12-13,15H2,1-3H3
InChIKeyXIWFJPSFTNDLNT-UHFFFAOYSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl anthracene-9-carboxylate
CID 12646743
1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane
CID 90769147
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate
CID 124865387
3-O-[(1R,2R,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate
CID 124865388
bis[(1S,2R,3R,5S)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate
CID 11945045
naphthalen-1-yl-(4-propan-2-ylcyclohexyl)methanone
CID 65425044
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
CID 91700652

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate?
The IUPAC name of (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate (CID 101186707) is (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate.
What is the SMILES notation for (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate?
The canonical SMILES for (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate is CC(C)C1CCC(C)C(OC(=O)c2c3ccccc3cc3ccccc23)C1.
What is the InChIKey of (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate?
The InChIKey is XIWFJPSFTNDLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c1-16(2)18-13-12-17(3)23(15-18)27-25(26)24-21-10-6-4-8-19(21)14-20-9-5-7-11-22(20)24/h4-11,14,16-18,23H,12-13,15H2,1-3H3.
What are the key properties of (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate?
(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate is sourced from PubChem (CID 101186707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).