acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate

C28H48O6 — CID 159355662

IUPACacetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate
SMILESC=C(C)CCCC(=C)CCOC(=O)CC.C=C(C)CCCC(C)=CCOC(=O)CC.CC(=O)O
InChIInChI=1S/2C13H22O2.C2H4O2/c2*1-5-13(14)15-10-9-12(4)8-6-7-11(2)3;1-2(3)4/h9H,2,5-8,10H2,1,3-4H3;2,4-10H2,1,3H3;1H3,(H,3,4)
InChIKeyLHWSFRPINHCJJL-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.36
Rot. Bonds15

About acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate

acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate (PubChem CID 159355662) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate.

Molecular Properties

Compound Nameacetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate
PubChem CID159355662
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Nameacetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate
SMILESC=C(C)CCCC(=C)CCOC(=O)CC.C=C(C)CCCC(C)=CCOC(=O)CC.CC(=O)O
InChIInChI=1S/2C13H22O2.C2H4O2/c2*1-5-13(14)15-10-9-12(4)8-6-7-11(2)3;1-2(3)4/h9H,2,5-8,10H2,1,3-4H3;2,4-10H2,1,3H3;1H3,(H,3,4)
InChIKeyLHWSFRPINHCJJL-UHFFFAOYSA-N
XLogP7.36
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate with MolForge

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Related Compounds

[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
CID 139354590
[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate
CID 146216389
[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
CID 87130548
2,6-dimethyl-8-propoxyocta-1,6-diene
CID 91499323
(6E)-8-methoxy-2,6-dimethylocta-1,6-diene
CID 87447778
[(3E)-3,7-dimethylocta-3,6-dienyl] propanoate
CID 101283444
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-3-enoate
CID 10966517
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349
[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate
CID 101283079
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
propan-2-one;prop-2-enyl propanoate
CID 174904905

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate?
The IUPAC name of acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate (CID 159355662) is acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate.
What is the SMILES notation for acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate?
The canonical SMILES for acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate is C=C(C)CCCC(=C)CCOC(=O)CC.C=C(C)CCCC(C)=CCOC(=O)CC.CC(=O)O.
What is the InChIKey of acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate?
The InChIKey is LHWSFRPINHCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22O2.C2H4O2/c2*1-5-13(14)15-10-9-12(4)8-6-7-11(2)3;1-2(3)4/h9H,2,5-8,10H2,1,3-4H3;2,4-10H2,1,3H3;1H3,(H,3,4).
What are the key properties of acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate?
acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate has a molecular weight of 480.69 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate is sourced from PubChem (CID 159355662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).