ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid

C11H18O3 — CID 142048635

IUPACethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C/C)C(O)C(=O)O.CC
InChIInChI=1S/C9H12O3.C2H6/c1-3-5-7(6-4-2)8(10)9(11)12;1-2/h3-6,8,10H,1H2,2H3,(H,11,12);1-2H3/b6-4-,7-5+;
InChIKeyRFSHUWGQBHPOMS-ZMVRXXEHSA-N
MW198.26 g/mol
LogP2.15
Rot. Bonds4

About ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid

ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid (PubChem CID 142048635) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid.

Molecular Properties

Compound Nameethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid
PubChem CID142048635
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C/C)C(O)C(=O)O.CC
InChIInChI=1S/C9H12O3.C2H6/c1-3-5-7(6-4-2)8(10)9(11)12;1-2/h3-6,8,10H,1H2,2H3,(H,11,12);1-2H3/b6-4-,7-5+;
InChIKeyRFSHUWGQBHPOMS-ZMVRXXEHSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid?
The IUPAC name of ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid (CID 142048635) is ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid.
What is the SMILES notation for ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid?
The canonical SMILES for ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid is C=C/C=C(\C=C/C)C(O)C(=O)O.CC.
What is the InChIKey of ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid?
The InChIKey is RFSHUWGQBHPOMS-ZMVRXXEHSA-N. The full InChI is InChI=1S/C9H12O3.C2H6/c1-3-5-7(6-4-2)8(10)9(11)12;1-2/h3-6,8,10H,1H2,2H3,(H,11,12);1-2H3/b6-4-,7-5+;.
What are the key properties of ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid?
ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienoic acid is sourced from PubChem (CID 142048635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).