propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate

C18H28O2 — CID 58353931

IUPACpropan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc([C@H](C)CCC(C)(C)C)cc1
InChIInChI=1S/C18H28O2/c1-13(2)20-17(19)16-9-7-15(8-10-16)14(3)11-12-18(4,5)6/h7-10,13-14H,11-12H2,1-6H3/t14-/m1/s1
InChIKeySYCWLHAKWFZNPN-CQSZACIVSA-N
MW276.42 g/mol
LogP5.18
Rot. Bonds5

About propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate

propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate (PubChem CID 58353931) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
PubChem CID58353931
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namepropan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc([C@H](C)CCC(C)(C)C)cc1
InChIInChI=1S/C18H28O2/c1-13(2)20-17(19)16-9-7-15(8-10-16)14(3)11-12-18(4,5)6/h7-10,13-14H,11-12H2,1-6H3/t14-/m1/s1
InChIKeySYCWLHAKWFZNPN-CQSZACIVSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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propan-2-yl 4-ethylbenzoate
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methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
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propan-2-yl 4-[(1R)-1-amino-6-methylheptyl]benzoate
CID 58353265
methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
CID 89368906
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
4-(5,5-dimethylhexan-2-yl)benzenesulfonate
CID 20767325
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
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bis(propan-2-yl 4-hydroxybenzoate);zinc
CID 122130630

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate (CID 58353931) is propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate is CC(C)OC(=O)c1ccc([C@H](C)CCC(C)(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate?
The InChIKey is SYCWLHAKWFZNPN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28O2/c1-13(2)20-17(19)16-9-7-15(8-10-16)14(3)11-12-18(4,5)6/h7-10,13-14H,11-12H2,1-6H3/t14-/m1/s1.
What are the key properties of propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate?
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate has a molecular weight of 276.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate is sourced from PubChem (CID 58353931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).