1-(7-ethyldecan-4-yl)-4-ethynylbenzene

C20H30 — CID 152616340

IUPAC1-(7-ethyldecan-4-yl)-4-ethynylbenzene
SMILESC#Cc1ccc(C(CCC)CCC(CC)CCC)cc1
InChIInChI=1S/C20H30/c1-5-9-17(7-3)11-14-19(10-6-2)20-15-12-18(8-4)13-16-20/h4,12-13,15-17,19H,5-7,9-11,14H2,1-3H3
InChIKeyZAOUKOAECCLCBI-UHFFFAOYSA-N
MW270.46 g/mol
LogP6.16
Rot. Bonds9

About 1-(7-ethyldecan-4-yl)-4-ethynylbenzene

1-(7-ethyldecan-4-yl)-4-ethynylbenzene (PubChem CID 152616340) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-(7-ethyldecan-4-yl)-4-ethynylbenzene.

Molecular Properties

Compound Name1-(7-ethyldecan-4-yl)-4-ethynylbenzene
PubChem CID152616340
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name1-(7-ethyldecan-4-yl)-4-ethynylbenzene
SMILESC#Cc1ccc(C(CCC)CCC(CC)CCC)cc1
InChIInChI=1S/C20H30/c1-5-9-17(7-3)11-14-19(10-6-2)20-15-12-18(8-4)13-16-20/h4,12-13,15-17,19H,5-7,9-11,14H2,1-3H3
InChIKeyZAOUKOAECCLCBI-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyldecan-4-yl)-4-ethynylbenzene?
The IUPAC name of 1-(7-ethyldecan-4-yl)-4-ethynylbenzene (CID 152616340) is 1-(7-ethyldecan-4-yl)-4-ethynylbenzene.
What is the SMILES notation for 1-(7-ethyldecan-4-yl)-4-ethynylbenzene?
The canonical SMILES for 1-(7-ethyldecan-4-yl)-4-ethynylbenzene is C#Cc1ccc(C(CCC)CCC(CC)CCC)cc1.
What is the InChIKey of 1-(7-ethyldecan-4-yl)-4-ethynylbenzene?
The InChIKey is ZAOUKOAECCLCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30/c1-5-9-17(7-3)11-14-19(10-6-2)20-15-12-18(8-4)13-16-20/h4,12-13,15-17,19H,5-7,9-11,14H2,1-3H3.
What are the key properties of 1-(7-ethyldecan-4-yl)-4-ethynylbenzene?
1-(7-ethyldecan-4-yl)-4-ethynylbenzene has a molecular weight of 270.46 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyldecan-4-yl)-4-ethynylbenzene is sourced from PubChem (CID 152616340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).