13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate

C31H44O3 — CID 90407730

IUPAC13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate
SMILESCOCC1(C(=O)OCCCCCCCCCCCCC(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H44O3/c1-25(2)18-12-10-8-6-4-5-7-9-11-17-23-34-30(32)31(24-33-3)28-21-15-13-19-26(28)27-20-14-16-22-29(27)31/h13-16,19-22,25H,4-12,17-18,23-24H2,1-3H3
InChIKeyOZBUTRDEBWLZDD-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.09
Rot. Bonds16

About 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate

13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate (PubChem CID 90407730) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate.

Molecular Properties

Compound Name13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate
PubChem CID90407730
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate
SMILESCOCC1(C(=O)OCCCCCCCCCCCCC(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H44O3/c1-25(2)18-12-10-8-6-4-5-7-9-11-17-23-34-30(32)31(24-33-3)28-21-15-13-19-26(28)27-20-14-16-22-29(27)31/h13-16,19-22,25H,4-12,17-18,23-24H2,1-3H3
InChIKeyOZBUTRDEBWLZDD-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
2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90408527
7-methyl-1-[9-(propoxymethyl)fluoren-9-yl]octan-1-one
CID 67497818
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
14-methylpentadecyl benzoate
CID 141181298
1-[9-(methoxymethyl)fluoren-9-yl]pentan-1-one
CID 67497909
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
7-methyloctyl 2-(2-methylphenyl)acetate
CID 140794921
8-methylnonyl 3-phenylpropanoate
CID 129279386
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107

Frequently Asked Questions

What is the IUPAC name of 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate?
The IUPAC name of 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate (CID 90407730) is 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate.
What is the SMILES notation for 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate?
The canonical SMILES for 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate is COCC1(C(=O)OCCCCCCCCCCCCC(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate?
The InChIKey is OZBUTRDEBWLZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O3/c1-25(2)18-12-10-8-6-4-5-7-9-11-17-23-34-30(32)31(24-33-3)28-21-15-13-19-26(28)27-20-14-16-22-29(27)31/h13-16,19-22,25H,4-12,17-18,23-24H2,1-3H3.
What are the key properties of 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate?
13-methyltetradecyl 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 13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate is sourced from PubChem (CID 90407730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).