5-methylhex-1-en-3-yl propanoate

C10H18O2 — CID 22035494

IUPAC5-methylhex-1-en-3-yl propanoate
SMILESC=CC(CC(C)C)OC(=O)CC
InChIInChI=1S/C10H18O2/c1-5-9(7-8(3)4)12-10(11)6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyVWMBVYCLRDVLOB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About 5-methylhex-1-en-3-yl propanoate

5-methylhex-1-en-3-yl propanoate (PubChem CID 22035494) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-methylhex-1-en-3-yl propanoate.

Molecular Properties

Compound Name5-methylhex-1-en-3-yl propanoate
PubChem CID22035494
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-methylhex-1-en-3-yl propanoate
SMILESC=CC(CC(C)C)OC(=O)CC
InChIInChI=1S/C10H18O2/c1-5-9(7-8(3)4)12-10(11)6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyVWMBVYCLRDVLOB-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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 5-methylhex-1-en-3-yl propanoate?
The IUPAC name of 5-methylhex-1-en-3-yl propanoate (CID 22035494) is 5-methylhex-1-en-3-yl propanoate.
What is the SMILES notation for 5-methylhex-1-en-3-yl propanoate?
The canonical SMILES for 5-methylhex-1-en-3-yl propanoate is C=CC(CC(C)C)OC(=O)CC.
What is the InChIKey of 5-methylhex-1-en-3-yl propanoate?
The InChIKey is VWMBVYCLRDVLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-9(7-8(3)4)12-10(11)6-2/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of 5-methylhex-1-en-3-yl propanoate?
5-methylhex-1-en-3-yl propanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-1-en-3-yl propanoate is sourced from PubChem (CID 22035494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).