6-methylhept-5-en-2-yl propanoate

C11H20O2 — CID 3020294

IUPAC6-methylhept-5-en-2-yl propanoate
SMILESCCC(=O)OC(C)CCC=C(C)C
InChIInChI=1S/C11H20O2/c1-5-11(12)13-10(4)8-6-7-9(2)3/h7,10H,5-6,8H2,1-4H3
InChIKeyQTQUCFACVUKEDR-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds5

About 6-methylhept-5-en-2-yl propanoate

6-methylhept-5-en-2-yl propanoate (PubChem CID 3020294) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 6-methylhept-5-en-2-yl propanoate.

Molecular Properties

Compound Name6-methylhept-5-en-2-yl propanoate
PubChem CID3020294
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name6-methylhept-5-en-2-yl propanoate
SMILESCCC(=O)OC(C)CCC=C(C)C
InChIInChI=1S/C11H20O2/c1-5-11(12)13-10(4)8-6-7-9(2)3/h7,10H,5-6,8H2,1-4H3
InChIKeyQTQUCFACVUKEDR-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
CID 147657176
5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
CID 86071401
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
hexan-2-yl propanoate
CID 54289868
4-methoxybutan-2-yl propanoate
CID 145115324
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
CID 149399642
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cyclohexylacetate
CID 148829427
10-hydroxydecan-2-yl propanoate
CID 123501061

Frequently Asked Questions

What is the IUPAC name of 6-methylhept-5-en-2-yl propanoate?
The IUPAC name of 6-methylhept-5-en-2-yl propanoate (CID 3020294) is 6-methylhept-5-en-2-yl propanoate.
What is the SMILES notation for 6-methylhept-5-en-2-yl propanoate?
The canonical SMILES for 6-methylhept-5-en-2-yl propanoate is CCC(=O)OC(C)CCC=C(C)C.
What is the InChIKey of 6-methylhept-5-en-2-yl propanoate?
The InChIKey is QTQUCFACVUKEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-11(12)13-10(4)8-6-7-9(2)3/h7,10H,5-6,8H2,1-4H3.
What are the key properties of 6-methylhept-5-en-2-yl propanoate?
6-methylhept-5-en-2-yl propanoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-5-en-2-yl propanoate is sourced from PubChem (CID 3020294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).