(2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid

C21H36O4 — CID 87129481

IUPAC(2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid
SMILESCC(C)=CCC/C(C)=C(\C)C(=O)O.CC/C=C(\CCCCC)C(=O)O
InChIInChI=1S/C11H18O2.C10H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13;1-3-5-6-8-9(7-4-2)10(11)12/h6H,5,7H2,1-4H3,(H,12,13);7H,3-6,8H2,1-2H3,(H,11,12)/b10-9+;9-7+
InChIKeyDQTKZWIQANVSBC-ZQROBYPSSA-N
MW352.52 g/mol
LogP6.14
Rot. Bonds10

About (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid

(2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid (PubChem CID 87129481) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid
PubChem CID87129481
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid
SMILESCC(C)=CCC/C(C)=C(\C)C(=O)O.CC/C=C(\CCCCC)C(=O)O
InChIInChI=1S/C11H18O2.C10H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13;1-3-5-6-8-9(7-4-2)10(11)12/h6H,5,7H2,1-4H3,(H,12,13);7H,3-6,8H2,1-2H3,(H,11,12)/b10-9+;9-7+
InChIKeyDQTKZWIQANVSBC-ZQROBYPSSA-N
XLogP6.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
2-butyl-3,7-dimethylocta-2,6-dienoic acid
CID 90775093
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
(2E)-5-methoxycarbonyl-4,6,10-trimethyl-2-pentylundeca-2,5,9-trienoic acid
CID 87129482
2-(3-hydroxypropyl)pent-2-enoic acid
CID 88785343
acetic acid;2-ethylideneheptanoic acid
CID 161103841
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
2-octylpent-2-enedioic acid
CID 78151404

Frequently Asked Questions

What is the IUPAC name of (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid?
The IUPAC name of (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid (CID 87129481) is (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid.
What is the SMILES notation for (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid?
The canonical SMILES for (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid is CC(C)=CCC/C(C)=C(\C)C(=O)O.CC/C=C(\CCCCC)C(=O)O.
What is the InChIKey of (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid?
The InChIKey is DQTKZWIQANVSBC-ZQROBYPSSA-N. The full InChI is InChI=1S/C11H18O2.C10H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13;1-3-5-6-8-9(7-4-2)10(11)12/h6H,5,7H2,1-4H3,(H,12,13);7H,3-6,8H2,1-2H3,(H,11,12)/b10-9+;9-7+.
What are the key properties of (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid?
(2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid has a molecular weight of 352.52 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-propylideneheptanoic acid;(2E)-2,3,7-trimethylocta-2,6-dienoic acid is sourced from PubChem (CID 87129481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).