1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate

C29H41ClO4 — CID 158704550

IUPAC1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate
SMILESCc1ccc(CCl)cc1.Cc1ccc(COC(=O)OC2CCCCC2)cc1.OC1CCCCC1
InChIInChI=1S/C15H20O3.C8H9Cl.C6H12O/c1-12-7-9-13(10-8-12)11-17-15(16)18-14-5-3-2-4-6-14;1-7-2-4-8(6-9)5-3-7;7-6-4-2-1-3-5-6/h7-10,14H,2-6,11H2,1H3;2-5H,6H2,1H3;6-7H,1-5H2
InChIKeyIHYLDXZNDLEHAY-UHFFFAOYSA-N
MW489.10 g/mol
LogP8.03
Rot. Bonds4

About 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate

1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate (PubChem CID 158704550) has the molecular formula C29H41ClO4 and a molecular weight of 489.10 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate.

Molecular Properties

Compound Name1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate
PubChem CID158704550
Molecular FormulaC29H41ClO4
Molecular Weight489.10 g/mol
Exact Mass488.27
IUPAC Name1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate
SMILESCc1ccc(CCl)cc1.Cc1ccc(COC(=O)OC2CCCCC2)cc1.OC1CCCCC1
InChIInChI=1S/C15H20O3.C8H9Cl.C6H12O/c1-12-7-9-13(10-8-12)11-17-15(16)18-14-5-3-2-4-6-14;1-7-2-4-8(6-9)5-3-7;7-6-4-2-1-3-5-6/h7-10,14H,2-6,11H2,1H3;2-5H,6H2,1H3;6-7H,1-5H2
InChIKeyIHYLDXZNDLEHAY-UHFFFAOYSA-N
XLogP8.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.10
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) (4-methylphenyl)methyl carbonate
CID 88974835
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
iodo (4-methylphenyl)methyl carbonate
CID 170151158
cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
(1-chloro-2-cyclohexyloxycarbonyloxyethyl) 2,4-dimethylbenzoate
CID 152620485
(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate
CID 54381320
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
cyclohexyl hydroxymethyl carbonate
CID 54112347
cyclohexyl N-[(4-methylphenyl)methylidene]carbamate
CID 2759800
5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51340780

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate?
The IUPAC name of 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate (CID 158704550) is 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate.
What is the SMILES notation for 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate?
The canonical SMILES for 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate is Cc1ccc(CCl)cc1.Cc1ccc(COC(=O)OC2CCCCC2)cc1.OC1CCCCC1.
What is the InChIKey of 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate?
The InChIKey is IHYLDXZNDLEHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3.C8H9Cl.C6H12O/c1-12-7-9-13(10-8-12)11-17-15(16)18-14-5-3-2-4-6-14;1-7-2-4-8(6-9)5-3-7;7-6-4-2-1-3-5-6/h7-10,14H,2-6,11H2,1H3;2-5H,6H2,1H3;6-7H,1-5H2.
What are the key properties of 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate?
1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate has a molecular weight of 489.10 g/mol, XLogP of 8.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methylbenzene;cyclohexanol;cyclohexyl (4-methylphenyl)methyl carbonate is sourced from PubChem (CID 158704550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).