cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate

C20H36O3 — CID 54212969

IUPACcyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate
SMILESCOC(C)(C)CCCC(C)CCCC(C)=CC(=O)OCC1CC1
InChIInChI=1S/C20H36O3/c1-16(10-7-13-20(3,4)22-5)8-6-9-17(2)14-19(21)23-15-18-11-12-18/h14,16,18H,6-13,15H2,1-5H3
InChIKeyPXFAVVOZDSEMNE-UHFFFAOYSA-N
MW324.50 g/mol
LogP5.29
Rot. Bonds12

About cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate

cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate (PubChem CID 54212969) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate.

Molecular Properties

Compound Namecyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate
PubChem CID54212969
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Namecyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate
SMILESCOC(C)(C)CCCC(C)CCCC(C)=CC(=O)OCC1CC1
InChIInChI=1S/C20H36O3/c1-16(10-7-13-20(3,4)22-5)8-6-9-17(2)14-19(21)23-15-18-11-12-18/h14,16,18H,6-13,15H2,1-5H3
InChIKeyPXFAVVOZDSEMNE-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5366546
S-Methoprene
CID 1711973
Sarcophine
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CID 5367549
(+)-Juvenile hormone III
CID 5281523
Juvenile Hormone II
CID 5459796
Methyl (2z,6r,8s)-3,6-epoxy-4,6,8-triethyldodeca-2,4-dienoate
CID 10804766
Knightol Acetate
CID 44481239
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, methyl ester, (E,E)-
CID 5366558
propan-2-yl (2E,4E)-11-hydroxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522078
3,8,12,16-Tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 317613
Juvenile hormone I
CID 11197171

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate?
The IUPAC name of cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate (CID 54212969) is cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate.
What is the SMILES notation for cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate?
The canonical SMILES for cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate is COC(C)(C)CCCC(C)CCCC(C)=CC(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate?
The InChIKey is PXFAVVOZDSEMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-16(10-7-13-20(3,4)22-5)8-6-9-17(2)14-19(21)23-15-18-11-12-18/h14,16,18H,6-13,15H2,1-5H3.
What are the key properties of cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate?
cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate has a molecular weight of 324.50 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate is sourced from PubChem (CID 54212969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).