[1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene

C16H18 — CID 146167697

IUPAC[1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene
SMILES[2H]C([2H])=C(C)CC1(c2ccccc2)C=CCC=C1
InChIInChI=1S/C16H18/c1-14(2)13-16(11-7-4-8-12-16)15-9-5-3-6-10-15/h3,5-12H,1,4,13H2,2H3/i1D2
InChIKeyRWVQLKUXVYRQEO-DICFDUPASA-N
MW212.33 g/mol
LogP4.41
Rot. Bonds3

About [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene

[1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene (PubChem CID 146167697) has the molecular formula C16H18 and a molecular weight of 212.33 g/mol. Its IUPAC name is [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene.

Molecular Properties

Compound Name[1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene
PubChem CID146167697
Molecular FormulaC16H18
Molecular Weight212.33 g/mol
Exact Mass212.15
IUPAC Name[1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene
SMILES[2H]C([2H])=C(C)CC1(c2ccccc2)C=CCC=C1
InChIInChI=1S/C16H18/c1-14(2)13-16(11-7-4-8-12-16)15-9-5-3-6-10-15/h3,5-12H,1,4,13H2,2H3/i1D2
InChIKeyRWVQLKUXVYRQEO-DICFDUPASA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.41
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

2-(1-phenylcyclohexa-2,5-dien-1-yl)ethanamine
CID 23459455
N-ethyl-N-[1-(1-phenylcyclohexa-2,5-dien-1-yl)propan-2-yl]acetamide
CID 23459464
1-phenylcyclohexa-2,5-diene-1-carboxylic acid
CID 11481068
3-methyl-1-(1-phenylcyclopentyl)but-3-en-1-amine
CID 79185586
(2-ethyl-1-prop-1-en-2-ylcyclopropyl)benzene
CID 143150696
N-ethyl-3-methyl-1-(1-phenylcyclopropyl)but-3-en-1-amine
CID 79185073
1-phenylcyclobut-2-en-1-ol
CID 174635537
(3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one
CID 141255261
ethane;ethene;(1-methoxycyclohexa-2,5-dien-1-yl)oxybenzene
CID 91103273
4-methyl-1-(1-phenylcyclopentyl)pent-4-en-1-one
CID 114473546
[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanol
CID 15781967
trans-(1R,2R)-2-ethenyl-2-phenylcyclopentan-1-ol
CID 101270146

Frequently Asked Questions

What is the IUPAC name of [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene?
The IUPAC name of [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene (CID 146167697) is [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene.
What is the SMILES notation for [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene?
The canonical SMILES for [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene is [2H]C([2H])=C(C)CC1(c2ccccc2)C=CCC=C1.
What is the InChIKey of [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene?
The InChIKey is RWVQLKUXVYRQEO-DICFDUPASA-N. The full InChI is InChI=1S/C16H18/c1-14(2)13-16(11-7-4-8-12-16)15-9-5-3-6-10-15/h3,5-12H,1,4,13H2,2H3/i1D2.
What are the key properties of [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene?
[1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene has a molecular weight of 212.33 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene is sourced from PubChem (CID 146167697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).