dec-3-ynylbenzene

C16H22 — CID 13130420

IUPACdec-3-ynylbenzene
SMILESCCCCCCC#CCCc1ccccc1
InChIInChI=1S/C16H22/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-6,10,13H2,1H3
InChIKeyHLMQZCCWCVQHTO-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.59
Rot. Bonds6

About dec-3-ynylbenzene

dec-3-ynylbenzene (PubChem CID 13130420) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is dec-3-ynylbenzene.

Molecular Properties

Compound Namedec-3-ynylbenzene
PubChem CID13130420
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Namedec-3-ynylbenzene
SMILESCCCCCCC#CCCc1ccccc1
InChIInChI=1S/C16H22/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-6,10,13H2,1H3
InChIKeyHLMQZCCWCVQHTO-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptacosa-13,15-diynylbenzene
CID 175048871
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
icos-13-ynoxymethylbenzene
CID 134976299
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
potassium;hydride;octadecylbenzene
CID 173344678

Frequently Asked Questions

What is the IUPAC name of dec-3-ynylbenzene?
The IUPAC name of dec-3-ynylbenzene (CID 13130420) is dec-3-ynylbenzene.
What is the SMILES notation for dec-3-ynylbenzene?
The canonical SMILES for dec-3-ynylbenzene is CCCCCCC#CCCc1ccccc1.
What is the InChIKey of dec-3-ynylbenzene?
The InChIKey is HLMQZCCWCVQHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-6,10,13H2,1H3.
What are the key properties of dec-3-ynylbenzene?
dec-3-ynylbenzene has a molecular weight of 214.35 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dec-3-ynylbenzene is sourced from PubChem (CID 13130420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).