(4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C16H28O3 — CID 18336230

IUPAC(4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCCC(C)(C)O)C(C2)C1C
InChIInChI=1S/C16H28O3/c1-10-11(2)13-8-12(10)9-14(13)15(17)19-7-5-6-16(3,4)18/h10-14,18H,5-9H2,1-4H3
InChIKeyDEXFEXMGSYWBJG-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.01
Rot. Bonds5

About (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336230) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336230
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCCC(C)(C)O)C(C2)C1C
InChIInChI=1S/C16H28O3/c1-10-11(2)13-8-12(10)9-14(13)15(17)19-7-5-6-16(3,4)18/h10-14,18H,5-9H2,1-4H3
InChIKeyDEXFEXMGSYWBJG-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
CID 20587146
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
[1,1,1,9,9,9-Hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053326
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 23520737
Methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 23534660
Tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate
CID 23571827
Tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate
CID 23571829
[1,1,1-Trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624037

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336230) is (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCCCC(C)(C)O)C(C2)C1C.
What is the InChIKey of (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DEXFEXMGSYWBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-10-11(2)13-8-12(10)9-14(13)15(17)19-7-5-6-16(3,4)18/h10-14,18H,5-9H2,1-4H3.
What are the key properties of (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).