2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene

C33H48 — CID 59348469

IUPAC2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
SMILESC/C=C/c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(C)ccc1-2
InChIInChI=1S/C33H48/c1-5-8-10-12-14-16-23-33(24-17-15-13-11-9-6-2)31-25-27(4)19-21-29(31)30-22-20-28(18-7-3)26-32(30)33/h7,18-22,25-26H,5-6,8-17,23-24H2,1-4H3/b18-7+
InChIKeyLBKXXYSVWWAYQC-CNHKJKLMSA-N
MW444.75 g/mol
LogP10.80
Rot. Bonds15

About 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene

2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene (PubChem CID 59348469) has the molecular formula C33H48 and a molecular weight of 444.75 g/mol. Its IUPAC name is 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene.

Molecular Properties

Compound Name2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
PubChem CID59348469
Molecular FormulaC33H48
Molecular Weight444.75 g/mol
Exact Mass444.38
IUPAC Name2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
SMILESC/C=C/c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(C)ccc1-2
InChIInChI=1S/C33H48/c1-5-8-10-12-14-16-23-33(24-17-15-13-11-9-6-2)31-25-27(4)19-21-29(31)30-22-20-28(18-7-3)26-32(30)33/h7,18-22,25-26H,5-6,8-17,23-24H2,1-4H3/b18-7+
InChIKeyLBKXXYSVWWAYQC-CNHKJKLMSA-N
XLogP10.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 510.80
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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Related Compounds

2-methyl-7-(2-methylhept-1-enyl)-9,9-dioctylfluorene
CID 59136630
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
CID 122221081
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 89086695
CID 173488082
CID 173488082
9,9-bis[(4-ethenylphenyl)methyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 59687234
tributyl-(7-methyl-9,9-dioctylfluoren-2-yl)stannane
CID 158683961
2,9,9-trimethyl-7-[(E)-prop-1-enyl]fluorene
CID 20593657
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene
CID 140686917

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene?
The IUPAC name of 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene (CID 59348469) is 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene.
What is the SMILES notation for 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene?
The canonical SMILES for 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene is C/C=C/c1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(C)ccc1-2.
What is the InChIKey of 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene?
The InChIKey is LBKXXYSVWWAYQC-CNHKJKLMSA-N. The full InChI is InChI=1S/C33H48/c1-5-8-10-12-14-16-23-33(24-17-15-13-11-9-6-2)31-25-27(4)19-21-29(31)30-22-20-28(18-7-3)26-32(30)33/h7,18-22,25-26H,5-6,8-17,23-24H2,1-4H3/b18-7+.
What are the key properties of 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene?
2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene has a molecular weight of 444.75 g/mol, XLogP of 10.80, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene is sourced from PubChem (CID 59348469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).