(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate

C22H40O2 — CID 56842411

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-20(23)24-19-17-18-15-16-22(19,4)21(18,2)3/h18-19H,5-17H2,1-4H3
InChIKeySABGETNXHUZLDJ-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.67
Rot. Bonds11

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate (PubChem CID 56842411) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate
PubChem CID56842411
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-20(23)24-19-17-18-15-16-22(19,4)21(18,2)3/h18-19H,5-17H2,1-4H3
InChIKeySABGETNXHUZLDJ-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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) dodecanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate (CID 56842411) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate is CCCCCCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate?
The InChIKey is SABGETNXHUZLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-20(23)24-19-17-18-15-16-22(19,4)21(18,2)3/h18-19H,5-17H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate has a molecular weight of 336.56 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) dodecanoate is sourced from PubChem (CID 56842411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).