butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C30H52O4 — CID 90823661

IUPACbutyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)C(C)(C)C)C(C2)C1C.CCCCOC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C16H28O2.C14H24O2/c1-9-10(2)13-7-12(9)8-14(13)15(17)18-11(3)16(4,5)6;1-4-5-6-16-14(15)13-8-11-7-12(13)10(3)9(11)2/h9-14H,7-8H2,1-6H3;9-13H,4-8H2,1-3H3
InChIKeyTVRYCLNYMDHKFB-UHFFFAOYSA-N
MW476.74 g/mol
LogP7.15
Rot. Bonds6

About butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90823661) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebutyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90823661
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Namebutyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)C(C)(C)C)C(C2)C1C.CCCCOC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C16H28O2.C14H24O2/c1-9-10(2)13-7-12(9)8-14(13)15(17)18-11(3)16(4,5)6;1-4-5-6-16-14(15)13-8-11-7-12(13)10(3)9(11)2/h9-14H,7-8H2,1-6H3;9-13H,4-8H2,1-3H3
InChIKeyTVRYCLNYMDHKFB-UHFFFAOYSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082
decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 91445554
2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methane
CID 162025436
butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 89254742
3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59779958
2-hydroxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,3,5-trimethylbicyclo[2.2.1]heptane
CID 123862631
butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162026205
2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 88981350
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644

Frequently Asked Questions

What is the IUPAC name of butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 90823661) is butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)C(C)(C)C)C(C2)C1C.CCCCOC(=O)C1CC2CC1C(C)C2C.
What is the InChIKey of butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is TVRYCLNYMDHKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2.C14H24O2/c1-9-10(2)13-7-12(9)8-14(13)15(17)18-11(3)16(4,5)6;1-4-5-6-16-14(15)13-8-11-7-12(13)10(3)9(11)2/h9-14H,7-8H2,1-6H3;9-13H,4-8H2,1-3H3.
What are the key properties of butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 476.74 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90823661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).