7-decan-2-yl-7-methylbenzo[7]annulene

C22H32 — CID 142436722

IUPAC7-decan-2-yl-7-methylbenzo[7]annulene
SMILESCCCCCCCCC(C)C1(C)C=Cc2ccccc2C=C1
InChIInChI=1S/C22H32/c1-4-5-6-7-8-9-12-19(2)22(3)17-15-20-13-10-11-14-21(20)16-18-22/h10-11,13-19H,4-9,12H2,1-3H3
InChIKeyRODIIUUQJAWMEQ-UHFFFAOYSA-N
MW296.50 g/mol
LogP7.12
Rot. Bonds8

About 7-decan-2-yl-7-methylbenzo[7]annulene

7-decan-2-yl-7-methylbenzo[7]annulene (PubChem CID 142436722) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 7-decan-2-yl-7-methylbenzo[7]annulene.

Molecular Properties

Compound Name7-decan-2-yl-7-methylbenzo[7]annulene
PubChem CID142436722
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name7-decan-2-yl-7-methylbenzo[7]annulene
SMILESCCCCCCCCC(C)C1(C)C=Cc2ccccc2C=C1
InChIInChI=1S/C22H32/c1-4-5-6-7-8-9-12-19(2)22(3)17-15-20-13-10-11-14-21(20)16-18-22/h10-11,13-19H,4-9,12H2,1-3H3
InChIKeyRODIIUUQJAWMEQ-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-decan-2-yl-7-methylbenzo[7]annulene?
The IUPAC name of 7-decan-2-yl-7-methylbenzo[7]annulene (CID 142436722) is 7-decan-2-yl-7-methylbenzo[7]annulene.
What is the SMILES notation for 7-decan-2-yl-7-methylbenzo[7]annulene?
The canonical SMILES for 7-decan-2-yl-7-methylbenzo[7]annulene is CCCCCCCCC(C)C1(C)C=Cc2ccccc2C=C1.
What is the InChIKey of 7-decan-2-yl-7-methylbenzo[7]annulene?
The InChIKey is RODIIUUQJAWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32/c1-4-5-6-7-8-9-12-19(2)22(3)17-15-20-13-10-11-14-21(20)16-18-22/h10-11,13-19H,4-9,12H2,1-3H3.
What are the key properties of 7-decan-2-yl-7-methylbenzo[7]annulene?
7-decan-2-yl-7-methylbenzo[7]annulene has a molecular weight of 296.50 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decan-2-yl-7-methylbenzo[7]annulene is sourced from PubChem (CID 142436722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).