1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene

C21H28 — CID 143141730

IUPAC1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene
SMILESC#Cc1ccc(CC(=C)CCCCCCCC(=C)C)cc1
InChIInChI=1S/C21H28/c1-5-20-13-15-21(16-14-20)17-19(4)12-10-8-6-7-9-11-18(2)3/h1,13-16H,2,4,6-12,17H2,3H3
InChIKeyPFPRATGIKYIIFH-UHFFFAOYSA-N
MW280.45 g/mol
LogP6.07
Rot. Bonds10

About 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene

1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene (PubChem CID 143141730) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene
PubChem CID143141730
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene
SMILESC#Cc1ccc(CC(=C)CCCCCCCC(=C)C)cc1
InChIInChI=1S/C21H28/c1-5-20-13-15-21(16-14-20)17-19(4)12-10-8-6-7-9-11-18(2)3/h1,13-16H,2,4,6-12,17H2,3H3
InChIKeyPFPRATGIKYIIFH-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene?
The IUPAC name of 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene (CID 143141730) is 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene.
What is the SMILES notation for 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene?
The canonical SMILES for 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene is C#Cc1ccc(CC(=C)CCCCCCCC(=C)C)cc1.
What is the InChIKey of 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene?
The InChIKey is PFPRATGIKYIIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-5-20-13-15-21(16-14-20)17-19(4)12-10-8-6-7-9-11-18(2)3/h1,13-16H,2,4,6-12,17H2,3H3.
What are the key properties of 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene?
1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene has a molecular weight of 280.45 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene is sourced from PubChem (CID 143141730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).