methyl 8-(2-oct-2-enylcyclopropyl)octanoate

C20H36O2 — CID 69201092

IUPACmethyl 8-(2-oct-2-enylcyclopropyl)octanoate
SMILESCCCCCC=CCC1CC1CCCCCCCC(=O)OC
InChIInChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h8,11,18-19H,3-7,9-10,12-17H2,1-2H3
InChIKeyADVWQXSMVVVISL-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.05
Rot. Bonds14

About methyl 8-(2-oct-2-enylcyclopropyl)octanoate

methyl 8-(2-oct-2-enylcyclopropyl)octanoate (PubChem CID 69201092) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is methyl 8-(2-oct-2-enylcyclopropyl)octanoate.

Molecular Properties

Compound Namemethyl 8-(2-oct-2-enylcyclopropyl)octanoate
PubChem CID69201092
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Namemethyl 8-(2-oct-2-enylcyclopropyl)octanoate
SMILESCCCCCC=CCC1CC1CCCCCCCC(=O)OC
InChIInChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h8,11,18-19H,3-7,9-10,12-17H2,1-2H3
InChIKeyADVWQXSMVVVISL-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-12-enoate
CID 5364503
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951
methyl (E)-hexadec-11-enoate
CID 5364696

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2-oct-2-enylcyclopropyl)octanoate?
The IUPAC name of methyl 8-(2-oct-2-enylcyclopropyl)octanoate (CID 69201092) is methyl 8-(2-oct-2-enylcyclopropyl)octanoate.
What is the SMILES notation for methyl 8-(2-oct-2-enylcyclopropyl)octanoate?
The canonical SMILES for methyl 8-(2-oct-2-enylcyclopropyl)octanoate is CCCCCC=CCC1CC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-(2-oct-2-enylcyclopropyl)octanoate?
The InChIKey is ADVWQXSMVVVISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h8,11,18-19H,3-7,9-10,12-17H2,1-2H3.
What are the key properties of methyl 8-(2-oct-2-enylcyclopropyl)octanoate?
methyl 8-(2-oct-2-enylcyclopropyl)octanoate has a molecular weight of 308.51 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-oct-2-enylcyclopropyl)octanoate is sourced from PubChem (CID 69201092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).