5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene

C13H20 — CID 164675018

IUPAC5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene
SMILESC/C=C/C(C)(C)CC1C=CC=CC1
InChIInChI=1S/C13H20/c1-4-10-13(2,3)11-12-8-6-5-7-9-12/h4-8,10,12H,9,11H2,1-3H3/b10-4+
InChIKeyZSZCCKFSHHHPCX-ONNFQVAWSA-N
MW176.30 g/mol
LogP4.11
Rot. Bonds3

About 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene

5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene (PubChem CID 164675018) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene
PubChem CID164675018
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene
SMILESC/C=C/C(C)(C)CC1C=CC=CC1
InChIInChI=1S/C13H20/c1-4-10-13(2,3)11-12-8-6-5-7-9-12/h4-8,10,12H,9,11H2,1-3H3/b10-4+
InChIKeyZSZCCKFSHHHPCX-ONNFQVAWSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.11
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-cyclohexa-2,4-dien-1-yl-2-methylpropan-2-ol
CID 12596377
(E)-5-cyclohexa-2,4-dien-1-yl-2-methylpent-3-en-2-ol
CID 10559238
(1-cyclohexa-2,4-dien-1-yl-2-phenylpropan-2-yl)benzene
CID 163514556
3-(cyclohexa-2,4-dien-1-ylmethyl)-2,4-dimethylpentan-3-ol
CID 102386981
N-(1-cyclohexa-2,4-dien-1-yl-2-methylbutan-2-yl)propan-2-imine
CID 90695649
5-propylcyclohexa-1,3-diene
CID 13212987
5-[(2Z,4Z)-2-methylhexa-2,4-dienyl]cyclohexa-1,3-diene
CID 143194687
1-cyclohexa-2,4-dien-1-yl-3,3-dimethylbutan-2-one
CID 12828212
1-cyclohexa-2,4-dien-1-ylpropan-2-amine;methanamine
CID 153348413
3-cyclohexa-2,4-dien-1-yl-2-methylpropan-1-amine
CID 142554560
5-(ethoxymethyl)cyclohexa-1,3-diene
CID 23229072
5-(2-methylprop-2-enyl)cyclohexa-1,3-diene
CID 12596386

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene?
The IUPAC name of 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene (CID 164675018) is 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene is C/C=C/C(C)(C)CC1C=CC=CC1.
What is the InChIKey of 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene?
The InChIKey is ZSZCCKFSHHHPCX-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H20/c1-4-10-13(2,3)11-12-8-6-5-7-9-12/h4-8,10,12H,9,11H2,1-3H3/b10-4+.
What are the key properties of 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene?
5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene has a molecular weight of 176.30 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2,2-dimethylpent-3-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 164675018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).