(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate

C40H72O8 — CID 165064502

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate
SMILESCCC(CC(C)C(OC)OC)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(CC(C)C(OC)OC)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/2C20H36O4/c2*1-8-14(11-13(2)18(22-6)23-7)17(21)24-16-12-15-9-10-20(16,5)19(15,3)4/h2*13-16,18H,8-12H2,1-7H3
InChIKeyRSYIOVSPJOGPKS-UHFFFAOYSA-N
MW681.01 g/mol
LogP8.83
Rot. Bonds16

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate (PubChem CID 165064502) has the molecular formula C40H72O8 and a molecular weight of 681.01 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate
PubChem CID165064502
Molecular FormulaC40H72O8
Molecular Weight681.01 g/mol
Exact Mass680.52
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate
SMILESCCC(CC(C)C(OC)OC)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(CC(C)C(OC)OC)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/2C20H36O4/c2*1-8-14(11-13(2)18(22-6)23-7)17(21)24-16-12-15-9-10-20(16,5)19(15,3)4/h2*13-16,18H,8-12H2,1-7H3
InChIKeyRSYIOVSPJOGPKS-UHFFFAOYSA-N
XLogP8.83
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.01
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate (CID 165064502) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate is CCC(CC(C)C(OC)OC)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(CC(C)C(OC)OC)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate?
The InChIKey is RSYIOVSPJOGPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H36O4/c2*1-8-14(11-13(2)18(22-6)23-7)17(21)24-16-12-15-9-10-20(16,5)19(15,3)4/h2*13-16,18H,8-12H2,1-7H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate has a molecular weight of 681.01 g/mol, XLogP of 8.83, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate is sourced from PubChem (CID 165064502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).