ethyl 7-methyloct-6-enoate

C11H20O2 — CID 10583643

IUPACethyl 7-methyloct-6-enoate
SMILESCCOC(=O)CCCCC=C(C)C
InChIInChI=1S/C11H20O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h8H,4-7,9H2,1-3H3
InChIKeyXJKROIXRLRVDAP-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds6

About ethyl 7-methyloct-6-enoate

ethyl 7-methyloct-6-enoate (PubChem CID 10583643) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 7-methyloct-6-enoate.

Molecular Properties

Compound Nameethyl 7-methyloct-6-enoate
PubChem CID10583643
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 7-methyloct-6-enoate
SMILESCCOC(=O)CCCCC=C(C)C
InChIInChI=1S/C11H20O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h8H,4-7,9H2,1-3H3
InChIKeyXJKROIXRLRVDAP-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyloct-6-enoate?
The IUPAC name of ethyl 7-methyloct-6-enoate (CID 10583643) is ethyl 7-methyloct-6-enoate.
What is the SMILES notation for ethyl 7-methyloct-6-enoate?
The canonical SMILES for ethyl 7-methyloct-6-enoate is CCOC(=O)CCCCC=C(C)C.
What is the InChIKey of ethyl 7-methyloct-6-enoate?
The InChIKey is XJKROIXRLRVDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h8H,4-7,9H2,1-3H3.
What are the key properties of ethyl 7-methyloct-6-enoate?
ethyl 7-methyloct-6-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyloct-6-enoate is sourced from PubChem (CID 10583643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).