7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate

C25H32O3 — CID 90407620

IUPAC7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate
SMILESCOCC1(C(=O)OCCCCCCC(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H32O3/c1-19(2)12-6-4-5-11-17-28-24(26)25(18-27-3)22-15-9-7-13-20(22)21-14-8-10-16-23(21)25/h7-10,13-16,19H,4-6,11-12,17-18H2,1-3H3
InChIKeyLGRZHFGCEVQTBA-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.75
Rot. Bonds10

About 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate

7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate (PubChem CID 90407620) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate.

Molecular Properties

Compound Name7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate
PubChem CID90407620
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate
SMILESCOCC1(C(=O)OCCCCCCC(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H32O3/c1-19(2)12-6-4-5-11-17-28-24(26)25(18-27-3)22-15-9-7-13-20(22)21-14-8-10-16-23(21)25/h7-10,13-16,19H,4-6,11-12,17-18H2,1-3H3
InChIKeyLGRZHFGCEVQTBA-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.75
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

13-methyltetradecyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90407730
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 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate?
The IUPAC name of 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate (CID 90407620) is 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate.
What is the SMILES notation for 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate?
The canonical SMILES for 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate is COCC1(C(=O)OCCCCCCC(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate?
The InChIKey is LGRZHFGCEVQTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-19(2)12-6-4-5-11-17-28-24(26)25(18-27-3)22-15-9-7-13-20(22)21-14-8-10-16-23(21)25/h7-10,13-16,19H,4-6,11-12,17-18H2,1-3H3.
What are the key properties of 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate?
7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 9-(methoxymethyl)fluorene-9-carboxylate is sourced from PubChem (CID 90407620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).