(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate

C17H23ClO2 — CID 71594437

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C17H23ClO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10H2,1-3H3
InChIKeyZUIFMWSKJRWNKP-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.96
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate (PubChem CID 71594437) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
PubChem CID71594437
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C17H23ClO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10H2,1-3H3
InChIKeyZUIFMWSKJRWNKP-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
1-(2-chlorophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 43798255
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
CID 91731893
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(3-methylnaphthalen-2-yl)naphthalene-2-carboxylate
CID 59066733

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate (CID 71594437) is (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate is CC1CCC(C(C)C)C(OC(=O)c2ccccc2Cl)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate?
The InChIKey is ZUIFMWSKJRWNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate has a molecular weight of 294.82 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate is sourced from PubChem (CID 71594437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).