2-methylhex-5-enyl propanoate

C10H18O2 — CID 139914758

IUPAC2-methylhex-5-enyl propanoate
SMILESC=CCCC(C)COC(=O)CC
InChIInChI=1S/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyXKBQIYOPKDNWRR-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds6

About 2-methylhex-5-enyl propanoate

2-methylhex-5-enyl propanoate (PubChem CID 139914758) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-methylhex-5-enyl propanoate.

Molecular Properties

Compound Name2-methylhex-5-enyl propanoate
PubChem CID139914758
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-methylhex-5-enyl propanoate
SMILESC=CCCC(C)COC(=O)CC
InChIInChI=1S/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyXKBQIYOPKDNWRR-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylhex-5-enyl propanoate?
The IUPAC name of 2-methylhex-5-enyl propanoate (CID 139914758) is 2-methylhex-5-enyl propanoate.
What is the SMILES notation for 2-methylhex-5-enyl propanoate?
The canonical SMILES for 2-methylhex-5-enyl propanoate is C=CCCC(C)COC(=O)CC.
What is the InChIKey of 2-methylhex-5-enyl propanoate?
The InChIKey is XKBQIYOPKDNWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2-methylhex-5-enyl propanoate?
2-methylhex-5-enyl propanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-5-enyl propanoate is sourced from PubChem (CID 139914758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).