1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

C41H76O4 — CID 150893427

IUPAC1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCCCCCCCC(OC(C)(C)C12C=CC(C(C)(C)OC(CCCCCCCCC)C(C)(C)C)(CC(=O)C1)O2)C(C)(C)C
InChIInChI=1S/C41H76O4/c1-13-15-17-19-21-23-25-27-34(36(3,4)5)43-38(9,10)40-29-30-41(45-40,32-33(42)31-40)39(11,12)44-35(37(6,7)8)28-26-24-22-20-18-16-14-2/h29-30,34-35H,13-28,31-32H2,1-12H3
InChIKeyKYMMCZPMTQWSCI-UHFFFAOYSA-N
MW633.06 g/mol
LogP12.11
Rot. Bonds22

About 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 150893427) has the molecular formula C41H76O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID150893427
Molecular FormulaC41H76O4
Molecular Weight633.06 g/mol
Exact Mass632.57
IUPAC Name1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCCCCCCCC(OC(C)(C)C12C=CC(C(C)(C)OC(CCCCCCCCC)C(C)(C)C)(CC(=O)C1)O2)C(C)(C)C
InChIInChI=1S/C41H76O4/c1-13-15-17-19-21-23-25-27-34(36(3,4)5)43-38(9,10)40-29-30-41(45-40,32-33(42)31-40)39(11,12)44-35(37(6,7)8)28-26-24-22-20-18-16-14-2/h29-30,34-35H,13-28,31-32H2,1-12H3
InChIKeyKYMMCZPMTQWSCI-UHFFFAOYSA-N
XLogP12.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 150893427) is 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCCCCCCCCC(OC(C)(C)C12C=CC(C(C)(C)OC(CCCCCCCCC)C(C)(C)C)(CC(=O)C1)O2)C(C)(C)C.
What is the InChIKey of 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KYMMCZPMTQWSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O4/c1-13-15-17-19-21-23-25-27-34(36(3,4)5)43-38(9,10)40-29-30-41(45-40,32-33(42)31-40)39(11,12)44-35(37(6,7)8)28-26-24-22-20-18-16-14-2/h29-30,34-35H,13-28,31-32H2,1-12H3.
What are the key properties of 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 633.06 g/mol, XLogP of 12.11, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 150893427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).