(E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene

C12H18 — CID 161177189

IUPAC(E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene
SMILES[2H]/C(C)=C(/[2H])C#CC.[2H]/C(C)=C([2H])\C([2H])=C(/[2H])C
InChIInChI=1S/C6H10.C6H8/c2*1-3-5-6-4-2/h3-6H,1-2H3;3,5H,1-2H3/b5-3+,6-4+;5-3+/i3D,4D,5D,6D;3D,5D
InChIKeyURYVKYXMSBYSID-VKAILEGOSA-N
MW168.31 g/mol
LogP3.72
Rot. Bonds1

About (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene

(E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene (PubChem CID 161177189) has the molecular formula C12H18 and a molecular weight of 168.31 g/mol. Its IUPAC name is (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene.

Molecular Properties

Compound Name(E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene
PubChem CID161177189
Molecular FormulaC12H18
Molecular Weight168.31 g/mol
Exact Mass168.18
IUPAC Name(E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene
SMILES[2H]/C(C)=C(/[2H])C#CC.[2H]/C(C)=C([2H])\C([2H])=C(/[2H])C
InChIInChI=1S/C6H10.C6H8/c2*1-3-5-6-4-2/h3-6H,1-2H3;3,5H,1-2H3/b5-3+,6-4+;5-3+/i3D,4D,5D,6D;3D,5D
InChIKeyURYVKYXMSBYSID-VKAILEGOSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 91110025
CID 91110025
hex-2-en-4-yne
CID 518874
(Z)-hex-2-en-4-yne
CID 5367513
2,3-dideuteriobut-2-enal
CID 91424231
(Z)-N-[(Z)-ethylideneamino]but-2-yn-1-imine
CID 118422254
(Z)-2-deuterio-1-fluoroprop-1-ene
CID 100940541
N-[(Z)-prop-1-enyl]but-2-yn-1-imine
CID 170256173
2,3-dideuteriobut-2-en-1-ol
CID 177230382
4-but-2-ynylidenepiperidine
CID 79879454
1-chlorohex-2-en-4-yne
CID 71365292
3-methylhept-3-en-5-yn-2-one
CID 71436521
but-2-yne;dihydrochloride
CID 139998680

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene?
The IUPAC name of (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene (CID 161177189) is (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene.
What is the SMILES notation for (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene?
The canonical SMILES for (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene is [2H]/C(C)=C(/[2H])C#CC.[2H]/C(C)=C([2H])\C([2H])=C(/[2H])C.
What is the InChIKey of (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene?
The InChIKey is URYVKYXMSBYSID-VKAILEGOSA-N. The full InChI is InChI=1S/C6H10.C6H8/c2*1-3-5-6-4-2/h3-6H,1-2H3;3,5H,1-2H3/b5-3+,6-4+;5-3+/i3D,4D,5D,6D;3D,5D.
What are the key properties of (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene?
(E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene has a molecular weight of 168.31 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dideuteriohex-2-en-4-yne;(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-diene is sourced from PubChem (CID 161177189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).