(2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol

C12H22O4 — CID 175104699

IUPAC(2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol
SMILESC/C=C/C=C/C(=O)O.CCCCCC(O)O
InChIInChI=1S/C6H14O2.C6H8O2/c2*1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyWPORJGSTKWSKLK-PLKIVWSFSA-N
MW230.30 g/mol
LogP2.08
Rot. Bonds6

About (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol

(2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol (PubChem CID 175104699) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol
PubChem CID175104699
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol
SMILESC/C=C/C=C/C(=O)O.CCCCCC(O)O
InChIInChI=1S/C6H14O2.C6H8O2/c2*1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyWPORJGSTKWSKLK-PLKIVWSFSA-N
XLogP2.08
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
CID 175247790
hexa-2,4-dienoic acid;propan-2-ol
CID 174930282
(2E,4Z,6E,8E,10Z,12E)-14-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 70674061
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
but-2-enoic acid;tetracosane
CID 159276528
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
hexa-2,4-dienoic acid;sulfane
CID 173071228
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol (CID 175104699) is (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol is C/C=C/C=C/C(=O)O.CCCCCC(O)O.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol?
The InChIKey is WPORJGSTKWSKLK-PLKIVWSFSA-N. The full InChI is InChI=1S/C6H14O2.C6H8O2/c2*1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3;2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol?
(2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol has a molecular weight of 230.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol is sourced from PubChem (CID 175104699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).