1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one

C28H38O2 — CID 174733550

IUPAC1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one
SMILESCCCCCCCCCC(=O)c1ccc2c(c1C)C(OCCCC)c1ccccc1-2
InChIInChI=1S/C28H38O2/c1-4-6-8-9-10-11-12-17-26(29)22-18-19-24-23-15-13-14-16-25(23)28(27(24)21(22)3)30-20-7-5-2/h13-16,18-19,28H,4-12,17,20H2,1-3H3
InChIKeyKXPXKWXIZMCFPI-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.20
Rot. Bonds13

About 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one

1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one (PubChem CID 174733550) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one.

Molecular Properties

Compound Name1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one
PubChem CID174733550
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one
SMILESCCCCCCCCCC(=O)c1ccc2c(c1C)C(OCCCC)c1ccccc1-2
InChIInChI=1S/C28H38O2/c1-4-6-8-9-10-11-12-17-26(29)22-18-19-24-23-15-13-14-16-25(23)28(27(24)21(22)3)30-20-7-5-2/h13-16,18-19,28H,4-12,17,20H2,1-3H3
InChIKeyKXPXKWXIZMCFPI-UHFFFAOYSA-N
XLogP8.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(9-ethoxy-1-methyl-9H-fluoren-2-yl)-3-ethylheptan-1-one
CID 174854345
9-pentoxy-9H-fluorene
CID 175299691
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918
1-(3-hydroxy-3H-inden-1-yl)hexan-1-one
CID 118352509
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(3-bromo-2-methylphenyl)hexan-1-one
CID 114966979
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate
CID 174985564
1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
CID 103435068

Frequently Asked Questions

What is the IUPAC name of 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one?
The IUPAC name of 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one (CID 174733550) is 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one.
What is the SMILES notation for 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one?
The canonical SMILES for 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one is CCCCCCCCCC(=O)c1ccc2c(c1C)C(OCCCC)c1ccccc1-2.
What is the InChIKey of 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one?
The InChIKey is KXPXKWXIZMCFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-4-6-8-9-10-11-12-17-26(29)22-18-19-24-23-15-13-14-16-25(23)28(27(24)21(22)3)30-20-7-5-2/h13-16,18-19,28H,4-12,17,20H2,1-3H3.
What are the key properties of 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one?
1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one has a molecular weight of 406.61 g/mol, XLogP of 8.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-butoxy-1-methyl-9H-fluoren-2-yl)decan-1-one is sourced from PubChem (CID 174733550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).