10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

C25H39BrO3 — CID 57390393

IUPAC10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCBr)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C25H39BrO3/c1-18-12-13-21(16-23-20(3)24(27)17-22(18)23)19(2)25(28)29-15-11-9-7-5-4-6-8-10-14-26/h18,21-22H,2,4-17H2,1,3H3/t18-,21+,22-/m0/s1
InChIKeySUZYHAUVKZPRRR-BWAGFHJFSA-N
MW467.49 g/mol
LogP6.94
Rot. Bonds12

About 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 57390393) has the molecular formula C25H39BrO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Name10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID57390393
Molecular FormulaC25H39BrO3
Molecular Weight467.49 g/mol
Exact Mass466.21
IUPAC Name10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCBr)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C25H39BrO3/c1-18-12-13-21(16-23-20(3)24(27)17-22(18)23)19(2)25(28)29-15-11-9-7-5-4-6-8-10-14-26/h18,21-22H,2,4-17H2,1,3H3/t18-,21+,22-/m0/s1
InChIKeySUZYHAUVKZPRRR-BWAGFHJFSA-N
XLogP6.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (CID 57390393) is 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)OCCCCCCCCCCBr)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is SUZYHAUVKZPRRR-BWAGFHJFSA-N. The full InChI is InChI=1S/C25H39BrO3/c1-18-12-13-21(16-23-20(3)24(27)17-22(18)23)19(2)25(28)29-15-11-9-7-5-4-6-8-10-14-26/h18,21-22H,2,4-17H2,1,3H3/t18-,21+,22-/m0/s1.
What are the key properties of 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 467.49 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromodecyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 57390393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).