ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid

C12H20O3 — CID 170598218

IUPACethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid
SMILESC=C(/C=C\C(C)=C/C)OCC(=O)O.CC
InChIInChI=1S/C10H14O3.C2H6/c1-4-8(2)5-6-9(3)13-7-10(11)12;1-2/h4-6H,3,7H2,1-2H3,(H,11,12);1-2H3/b6-5-,8-4-;
InChIKeyXRSBVPWJGDRNKA-ACOODEMNSA-N
MW212.29 g/mol
LogP3.15
Rot. Bonds5

About ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid

ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid (PubChem CID 170598218) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid.

Molecular Properties

Compound Nameethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid
PubChem CID170598218
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid
SMILESC=C(/C=C\C(C)=C/C)OCC(=O)O.CC
InChIInChI=1S/C10H14O3.C2H6/c1-4-8(2)5-6-9(3)13-7-10(11)12;1-2/h4-6H,3,7H2,1-2H3,(H,11,12);1-2H3/b6-5-,8-4-;
InChIKeyXRSBVPWJGDRNKA-ACOODEMNSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid?
The IUPAC name of ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid (CID 170598218) is ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid.
What is the SMILES notation for ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid?
The canonical SMILES for ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid is C=C(/C=C\C(C)=C/C)OCC(=O)O.CC.
What is the InChIKey of ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid?
The InChIKey is XRSBVPWJGDRNKA-ACOODEMNSA-N. The full InChI is InChI=1S/C10H14O3.C2H6/c1-4-8(2)5-6-9(3)13-7-10(11)12;1-2/h4-6H,3,7H2,1-2H3,(H,11,12);1-2H3/b6-5-,8-4-;.
What are the key properties of ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid?
ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid has a molecular weight of 212.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]oxyacetic acid is sourced from PubChem (CID 170598218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).