1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one

C33H48O — CID 71397015

IUPAC1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one
SMILESCCCCCCC(CCCCCC)CCc1ccc2c(c1)Cc1cc(C(=O)CCCC)ccc1-2
InChIInChI=1S/C33H48O/c1-4-7-10-12-14-26(15-13-11-8-5-2)17-18-27-19-21-31-29(23-27)25-30-24-28(20-22-32(30)31)33(34)16-9-6-3/h19-24,26H,4-18,25H2,1-3H3
InChIKeyGYXYZDFXKPCCGC-UHFFFAOYSA-N
MW460.75 g/mol
LogP10.12
Rot. Bonds17

About 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one

1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one (PubChem CID 71397015) has the molecular formula C33H48O and a molecular weight of 460.75 g/mol. Its IUPAC name is 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one
PubChem CID71397015
Molecular FormulaC33H48O
Molecular Weight460.75 g/mol
Exact Mass460.37
IUPAC Name1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one
SMILESCCCCCCC(CCCCCC)CCc1ccc2c(c1)Cc1cc(C(=O)CCCC)ccc1-2
InChIInChI=1S/C33H48O/c1-4-7-10-12-14-26(15-13-11-8-5-2)17-18-27-19-21-31-29(23-27)25-30-24-28(20-22-32(30)31)33(34)16-9-6-3/h19-24,26H,4-18,25H2,1-3H3
InChIKeyGYXYZDFXKPCCGC-UHFFFAOYSA-N
XLogP10.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one?
The IUPAC name of 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one (CID 71397015) is 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one.
What is the SMILES notation for 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one?
The canonical SMILES for 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one is CCCCCCC(CCCCCC)CCc1ccc2c(c1)Cc1cc(C(=O)CCCC)ccc1-2.
What is the InChIKey of 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one?
The InChIKey is GYXYZDFXKPCCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O/c1-4-7-10-12-14-26(15-13-11-8-5-2)17-18-27-19-21-31-29(23-27)25-30-24-28(20-22-32(30)31)33(34)16-9-6-3/h19-24,26H,4-18,25H2,1-3H3.
What are the key properties of 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one?
1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one has a molecular weight of 460.75 g/mol, XLogP of 10.12, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-hexylnonyl)-9H-fluoren-2-yl]pentan-1-one is sourced from PubChem (CID 71397015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).