1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene

C18H14 — CID 139636229

IUPAC1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene
SMILESC#CC#Cc1ccc(-c2cccc(CC)c2)cc1
InChIInChI=1S/C18H14/c1-3-5-7-16-10-12-17(13-11-16)18-9-6-8-15(4-2)14-18/h1,6,8-14H,4H2,2H3
InChIKeyCVRGAUYXNDNIPD-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.90
Rot. Bonds2

About 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene

1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene (PubChem CID 139636229) has the molecular formula C18H14 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene.

Molecular Properties

Compound Name1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene
PubChem CID139636229
Molecular FormulaC18H14
Molecular Weight230.31 g/mol
Exact Mass230.11
IUPAC Name1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene
SMILESC#CC#Cc1ccc(-c2cccc(CC)c2)cc1
InChIInChI=1S/C18H14/c1-3-5-7-16-10-12-17(13-11-16)18-9-6-8-15(4-2)14-18/h1,6,8-14H,4H2,2H3
InChIKeyCVRGAUYXNDNIPD-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene
CID 139636207
1-ethyl-3-phenylbenzene;propane
CID 145466525
1-ethyl-3-(3-ethylphenyl)benzene;methanediamine
CID 134305122
1-(3-bromophenyl)-4-(3-ethylphenyl)benzene
CID 143388635
1-ethyl-3-[4-(iodomethyl)phenyl]benzene
CID 138533012
4-(3-ethylphenyl)-1-ethynyl-2-methoxybenzene
CID 146037648
1-[4-(3-ethylphenyl)phenyl]sulfanyl-3-methylbutan-2-ol
CID 143448995
4-(3-ethylphenyl)-1-methyl-2-propylbenzene
CID 145461377
4-(3-ethylphenyl)benzamide
CID 54454087
CID 142234695
CID 142234695
4-(3-ethylphenyl)-2-methylbenzaldehyde
CID 174256468
1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene
CID 174446619

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene?
The IUPAC name of 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene (CID 139636229) is 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene.
What is the SMILES notation for 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene?
The canonical SMILES for 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene is C#CC#Cc1ccc(-c2cccc(CC)c2)cc1.
What is the InChIKey of 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene?
The InChIKey is CVRGAUYXNDNIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14/c1-3-5-7-16-10-12-17(13-11-16)18-9-6-8-15(4-2)14-18/h1,6,8-14H,4H2,2H3.
What are the key properties of 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene?
1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene has a molecular weight of 230.31 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-diynyl-4-(3-ethylphenyl)benzene is sourced from PubChem (CID 139636229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).