2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate

C31H44O3 — CID 90408527

IUPAC2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate
SMILESCCCCCCCCCCCC(CC)COC(=O)C1(COC)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H44O3/c1-4-6-7-8-9-10-11-12-13-18-25(5-2)23-34-30(32)31(24-33-3)28-21-16-14-19-26(28)27-20-15-17-22-29(27)31/h14-17,19-22,25H,4-13,18,23-24H2,1-3H3
InChIKeyIXIVMRSVDUHBLA-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.09
Rot. Bonds16

About 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate

2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate (PubChem CID 90408527) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate.

Molecular Properties

Compound Name2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate
PubChem CID90408527
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate
SMILESCCCCCCCCCCCC(CC)COC(=O)C1(COC)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H44O3/c1-4-6-7-8-9-10-11-12-13-18-25(5-2)23-34-30(32)31(24-33-3)28-21-16-14-19-26(28)27-20-15-17-22-29(27)31/h14-17,19-22,25H,4-13,18,23-24H2,1-3H3
InChIKeyIXIVMRSVDUHBLA-UHFFFAOYSA-N
XLogP8.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90407620
13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90407730
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-[9-(methoxymethyl)fluoren-9-yl]pentan-1-one
CID 67497909
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
cyclohexylmethyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90407711
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
CID 101311417
2-ethylhexyl 12-(2-hydroxyphenyl)octadecanoate
CID 101311418
2-ethyltridecyl propanoate
CID 172787512
2-heptylundecyl 2-(2-methylphenyl)propanoate
CID 140794907

Frequently Asked Questions

What is the IUPAC name of 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate?
The IUPAC name of 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate (CID 90408527) is 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate.
What is the SMILES notation for 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate?
The canonical SMILES for 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate is CCCCCCCCCCCC(CC)COC(=O)C1(COC)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate?
The InChIKey is IXIVMRSVDUHBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O3/c1-4-6-7-8-9-10-11-12-13-18-25(5-2)23-34-30(32)31(24-33-3)28-21-16-14-19-26(28)27-20-15-17-22-29(27)31/h14-17,19-22,25H,4-13,18,23-24H2,1-3H3.
What are the key properties of 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate?
2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate has a molecular weight of 464.69 g/mol, XLogP of 8.09, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate is sourced from PubChem (CID 90408527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).