methyl hept-6-enoate

C8H14O2 — CID 554040

IUPACmethyl hept-6-enoate
SMILESC=CCCCCC(=O)OC
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h3H,1,4-7H2,2H3
InChIKeyRCMPWMPPJYBDKR-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About methyl hept-6-enoate

methyl hept-6-enoate (PubChem CID 554040) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl hept-6-enoate.

Molecular Properties

Compound Namemethyl hept-6-enoate
PubChem CID554040
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl hept-6-enoate
SMILESC=CCCCCC(=O)OC
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h3H,1,4-7H2,2H3
InChIKeyRCMPWMPPJYBDKR-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
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 methyl hept-6-enoate?
The IUPAC name of methyl hept-6-enoate (CID 554040) is methyl hept-6-enoate.
What is the SMILES notation for methyl hept-6-enoate?
The canonical SMILES for methyl hept-6-enoate is C=CCCCCC(=O)OC.
What is the InChIKey of methyl hept-6-enoate?
The InChIKey is RCMPWMPPJYBDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h3H,1,4-7H2,2H3.
What are the key properties of methyl hept-6-enoate?
methyl hept-6-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hept-6-enoate is sourced from PubChem (CID 554040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).