1-decyl-4-hept-6-ynylbenzene

C23H36 — CID 91331883

IUPAC1-decyl-4-hept-6-ynylbenzene
SMILESC#CCCCCCc1ccc(CCCCCCCCCC)cc1
InChIInChI=1S/C23H36/c1-3-5-7-9-10-11-13-15-17-23-20-18-22(19-21-23)16-14-12-8-6-4-2/h2,18-21H,3,5-17H2,1H3
InChIKeyYWGZKQPHEWYDSU-UHFFFAOYSA-N
MW312.54 g/mol
LogP7.11
Rot. Bonds14

About 1-decyl-4-hept-6-ynylbenzene

1-decyl-4-hept-6-ynylbenzene (PubChem CID 91331883) has the molecular formula C23H36 and a molecular weight of 312.54 g/mol. Its IUPAC name is 1-decyl-4-hept-6-ynylbenzene.

Molecular Properties

Compound Name1-decyl-4-hept-6-ynylbenzene
PubChem CID91331883
Molecular FormulaC23H36
Molecular Weight312.54 g/mol
Exact Mass312.28
IUPAC Name1-decyl-4-hept-6-ynylbenzene
SMILESC#CCCCCCc1ccc(CCCCCCCCCC)cc1
InChIInChI=1S/C23H36/c1-3-5-7-9-10-11-13-15-17-23-20-18-22(19-21-23)16-14-12-8-6-4-2/h2,18-21H,3,5-17H2,1H3
InChIKeyYWGZKQPHEWYDSU-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 57.11
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

1-ethyl-4-hex-5-ynylbenzene
CID 90962288
1-decyl-4-prop-2-ynylbenzene
CID 91445051
1-butyl-4-nonylbenzene
CID 59545302
4-hex-5-ynylphenol
CID 57017848
CID 59957588
CID 59957588
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methyl-4-octylbenzene
CID 11052746
1-but-3-ynyl-4-propylbenzene
CID 57182536
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
CID 59759292
CID 59759292

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-hept-6-ynylbenzene?
The IUPAC name of 1-decyl-4-hept-6-ynylbenzene (CID 91331883) is 1-decyl-4-hept-6-ynylbenzene.
What is the SMILES notation for 1-decyl-4-hept-6-ynylbenzene?
The canonical SMILES for 1-decyl-4-hept-6-ynylbenzene is C#CCCCCCc1ccc(CCCCCCCCCC)cc1.
What is the InChIKey of 1-decyl-4-hept-6-ynylbenzene?
The InChIKey is YWGZKQPHEWYDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36/c1-3-5-7-9-10-11-13-15-17-23-20-18-22(19-21-23)16-14-12-8-6-4-2/h2,18-21H,3,5-17H2,1H3.
What are the key properties of 1-decyl-4-hept-6-ynylbenzene?
1-decyl-4-hept-6-ynylbenzene has a molecular weight of 312.54 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-hept-6-ynylbenzene is sourced from PubChem (CID 91331883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).