1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate

C23H40O4 — CID 20820773

IUPAC1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC(C)(C)CC
InChIInChI=1S/C23H40O4/c1-9-16(20(25)27-21(4,5)10-2)13-15(3)19(24)26-18-14-17-11-12-23(18,8)22(17,6)7/h15-18H,9-14H2,1-8H3
InChIKeyNIXJWZFMCZNNCA-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.53
Rot. Bonds8

About 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate

1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate (PubChem CID 20820773) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate
PubChem CID20820773
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC(C)(C)CC
InChIInChI=1S/C23H40O4/c1-9-16(20(25)27-21(4,5)10-2)13-15(3)19(24)26-18-14-17-11-12-23(18,8)22(17,6)7/h15-18H,9-14H2,1-8H3
InChIKeyNIXJWZFMCZNNCA-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate?
The IUPAC name of 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate (CID 20820773) is 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC(C)(C)CC.
What is the InChIKey of 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate?
The InChIKey is NIXJWZFMCZNNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-9-16(20(25)27-21(4,5)10-2)13-15(3)19(24)26-18-14-17-11-12-23(18,8)22(17,6)7/h15-18H,9-14H2,1-8H3.
What are the key properties of 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate?
1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate has a molecular weight of 380.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylbutan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 20820773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).