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

C12H22O4 — CID 170598376

IUPACethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid
SMILESC=C(C)/C=C\C(=C)OCC(=O)O.CC.CO
InChIInChI=1S/C9H12O3.C2H6.CH4O/c1-7(2)4-5-8(3)12-6-9(10)11;2*1-2/h4-5H,1,3,6H2,2H3,(H,10,11);1-2H3;2H,1H3/b5-4-;;
InChIKeyXRXKUDZINGXQGG-WNCVTPEDSA-N
MW230.30 g/mol
LogP2.37
Rot. Bonds5

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

ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid (PubChem CID 170598376) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid.

Molecular Properties

Compound Nameethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid
PubChem CID170598376
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid
SMILESC=C(C)/C=C\C(=C)OCC(=O)O.CC.CO
InChIInChI=1S/C9H12O3.C2H6.CH4O/c1-7(2)4-5-8(3)12-6-9(10)11;2*1-2/h4-5H,1,3,6H2,2H3,(H,10,11);1-2H3;2H,1H3/b5-4-;;
InChIKeyXRXKUDZINGXQGG-WNCVTPEDSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid?
The IUPAC name of ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid (CID 170598376) is ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid.
What is the SMILES notation for ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid?
The canonical SMILES for ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid is C=C(C)/C=C\C(=C)OCC(=O)O.CC.CO.
What is the InChIKey of ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid?
The InChIKey is XRXKUDZINGXQGG-WNCVTPEDSA-N. The full InChI is InChI=1S/C9H12O3.C2H6.CH4O/c1-7(2)4-5-8(3)12-6-9(10)11;2*1-2/h4-5H,1,3,6H2,2H3,(H,10,11);1-2H3;2H,1H3/b5-4-;;.
What are the key properties of ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid?
ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid has a molecular weight of 230.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyacetic acid is sourced from PubChem (CID 170598376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).