2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene

C13H16 — CID 168947702

IUPAC2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
SMILESC=C/C=C(/C)c1ccc(C)cc1C
InChIInChI=1S/C13H16/c1-5-6-11(3)13-8-7-10(2)9-12(13)4/h5-9H,1H2,2-4H3/b11-6-
InChIKeyNRNURBICWLMZQQ-WDZFZDKYSA-N
MW172.27 g/mol
LogP3.89
Rot. Bonds2

About 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene

2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene (PubChem CID 168947702) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
PubChem CID168947702
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
SMILESC=C/C=C(/C)c1ccc(C)cc1C
InChIInChI=1S/C13H16/c1-5-6-11(3)13-8-7-10(2)9-12(13)4/h5-9H,1H2,2-4H3/b11-6-
InChIKeyNRNURBICWLMZQQ-WDZFZDKYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene?
The IUPAC name of 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene (CID 168947702) is 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene.
What is the SMILES notation for 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene?
The canonical SMILES for 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene is C=C/C=C(/C)c1ccc(C)cc1C.
What is the InChIKey of 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene?
The InChIKey is NRNURBICWLMZQQ-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H16/c1-5-6-11(3)13-8-7-10(2)9-12(13)4/h5-9H,1H2,2-4H3/b11-6-.
What are the key properties of 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene?
2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene has a molecular weight of 172.27 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 168947702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).