(7-methyl-3-methylideneoct-7-enyl) propanoate

C13H22O2 — CID 522484

IUPAC(7-methyl-3-methylideneoct-7-enyl) propanoate
SMILESC=C(C)CCCC(=C)CCOC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h2,4-10H2,1,3H3
InChIKeyKRONWWNTASLWRC-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds8

About (7-methyl-3-methylideneoct-7-enyl) propanoate

(7-methyl-3-methylideneoct-7-enyl) propanoate (PubChem CID 522484) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (7-methyl-3-methylideneoct-7-enyl) propanoate.

Molecular Properties

Compound Name(7-methyl-3-methylideneoct-7-enyl) propanoate
PubChem CID522484
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(7-methyl-3-methylideneoct-7-enyl) propanoate
SMILESC=C(C)CCCC(=C)CCOC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h2,4-10H2,1,3H3
InChIKeyKRONWWNTASLWRC-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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 (7-methyl-3-methylideneoct-7-enyl) propanoate?
The IUPAC name of (7-methyl-3-methylideneoct-7-enyl) propanoate (CID 522484) is (7-methyl-3-methylideneoct-7-enyl) propanoate.
What is the SMILES notation for (7-methyl-3-methylideneoct-7-enyl) propanoate?
The canonical SMILES for (7-methyl-3-methylideneoct-7-enyl) propanoate is C=C(C)CCCC(=C)CCOC(=O)CC.
What is the InChIKey of (7-methyl-3-methylideneoct-7-enyl) propanoate?
The InChIKey is KRONWWNTASLWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h2,4-10H2,1,3H3.
What are the key properties of (7-methyl-3-methylideneoct-7-enyl) propanoate?
(7-methyl-3-methylideneoct-7-enyl) propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-3-methylideneoct-7-enyl) propanoate is sourced from PubChem (CID 522484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).