methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate

C18H30O2 — CID 77365865

IUPACmethyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate
SMILESCCCCC=CC1CC1C=CCCCCCC(=O)OC
InChIInChI=1S/C18H30O2/c1-3-4-5-9-12-16-15-17(16)13-10-7-6-8-11-14-18(19)20-2/h9-10,12-13,16-17H,3-8,11,14-15H2,1-2H3
InChIKeyHCMJIMIUDJPINY-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.05
Rot. Bonds11

About methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate

methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate (PubChem CID 77365865) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate.

Molecular Properties

Compound Namemethyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate
PubChem CID77365865
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namemethyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate
SMILESCCCCC=CC1CC1C=CCCCCCC(=O)OC
InChIInChI=1S/C18H30O2/c1-3-4-5-9-12-16-15-17(16)13-10-7-6-8-11-14-18(19)20-2/h9-10,12-13,16-17H,3-8,11,14-15H2,1-2H3
InChIKeyHCMJIMIUDJPINY-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.05
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 (E)-hexadec-11-enoate
CID 5364696
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
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 (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate?
The IUPAC name of methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate (CID 77365865) is methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate.
What is the SMILES notation for methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate?
The canonical SMILES for methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate is CCCCC=CC1CC1C=CCCCCCC(=O)OC.
What is the InChIKey of methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate?
The InChIKey is HCMJIMIUDJPINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-4-5-9-12-16-15-17(16)13-10-7-6-8-11-14-18(19)20-2/h9-10,12-13,16-17H,3-8,11,14-15H2,1-2H3.
What are the key properties of methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate?
methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate has a molecular weight of 278.44 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate is sourced from PubChem (CID 77365865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).