2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene

C15H24 — CID 91338520

IUPAC2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene
SMILES[2H]C(C)=CC.[2H]C1=C(C=CC)CCCC1=CC
InChIInChI=1S/C11H16.C4H8/c1-3-6-11-8-5-7-10(4-2)9-11;1-3-4-2/h3-4,6,9H,5,7-8H2,1-2H3;3-4H,1-2H3/i9D;3D
InChIKeyKGEZRZJBMQHBAL-DFACZYSZSA-N
MW206.37 g/mol
LogP5.20
Rot. Bonds1

About 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene

2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene (PubChem CID 91338520) has the molecular formula C15H24 and a molecular weight of 206.37 g/mol. Its IUPAC name is 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene.

Molecular Properties

Compound Name2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene
PubChem CID91338520
Molecular FormulaC15H24
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene
SMILES[2H]C(C)=CC.[2H]C1=C(C=CC)CCCC1=CC
InChIInChI=1S/C11H16.C4H8/c1-3-6-11-8-5-7-10(4-2)9-11;1-3-4-2/h3-4,6,9H,5,7-8H2,1-2H3;3-4H,1-2H3/i9D;3D
InChIKeyKGEZRZJBMQHBAL-DFACZYSZSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500206.37
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-prop-1-enyl]cycloheptene
CID 135080303
1,4-bis[(E)-prop-1-enyl]cyclopenta-1,3-diene
CID 59289880
1,2-bis[(Z)-prop-1-enyl]cyclohexene;ethane
CID 144583134
6,7-bis[(Z)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 174010149
1-methoxy-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623760
(3E)-1-[(E)-3-methylbut-1-enyl]-3-(2-methylpropylidene)cyclohexene
CID 140797649
1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623762
(1E,2Z)-1,2-di(ethylidene)cyclohexane
CID 102070913
1-bromo-2-[(E)-prop-1-enyl]cyclopentene
CID 10750070
1-[(1Z,3Z)-penta-1,3-dienyl]-2-[(E)-prop-1-enyl]cyclohexene
CID 142902876
1,2-di(ethylidene)cyclooctane
CID 134898176
4-[(E)-prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 20633114

Frequently Asked Questions

What is the IUPAC name of 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene?
The IUPAC name of 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene (CID 91338520) is 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene.
What is the SMILES notation for 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene?
The canonical SMILES for 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene is [2H]C(C)=CC.[2H]C1=C(C=CC)CCCC1=CC.
What is the InChIKey of 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene?
The InChIKey is KGEZRZJBMQHBAL-DFACZYSZSA-N. The full InChI is InChI=1S/C11H16.C4H8/c1-3-6-11-8-5-7-10(4-2)9-11;1-3-4-2/h3-4,6,9H,5,7-8H2,1-2H3;3-4H,1-2H3/i9D;3D.
What are the key properties of 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene?
2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene has a molecular weight of 206.37 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriobut-2-ene;2-deuterio-3-ethylidene-1-prop-1-enylcyclohexene is sourced from PubChem (CID 91338520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).