1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate

C17H16O2 — CID 172842462

IUPAC1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate
SMILESC=C(C)C(=O)c1cccc2c1Cc1ccccc1-2.O
InChIInChI=1S/C17H14O.H2O/c1-11(2)17(18)15-9-5-8-14-13-7-4-3-6-12(13)10-16(14)15;/h3-9H,1,10H2,2H3;1H2
InChIKeyCIOVCDPTOMXNMJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.19
Rot. Bonds2

About 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate

1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate (PubChem CID 172842462) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate.

Molecular Properties

Compound Name1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate
PubChem CID172842462
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate
SMILESC=C(C)C(=O)c1cccc2c1Cc1ccccc1-2.O
InChIInChI=1S/C17H14O.H2O/c1-11(2)17(18)15-9-5-8-14-13-7-4-3-6-12(13)10-16(14)15;/h3-9H,1,10H2,2H3;1H2
InChIKeyCIOVCDPTOMXNMJ-UHFFFAOYSA-N
XLogP3.19
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluorene-1-carboxamide
CID 18474131
1-(1-phenylethenyl)-9H-fluorene
CID 151698887
1-(1-amino-9H-fluoren-2-yl)ethanone
CID 67094214
1-hept-1-en-2-yl-9H-fluorene
CID 90871277
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
1-(9H-fluoren-1-yl)hexadecan-1-one
CID 139905434
acetic acid;1-(9H-fluoren-1-yloxy)-9H-fluorene
CID 162313144
1-(9H-fluoren-1-yl)prop-2-en-1-one;styrene
CID 162095077
1-[1-chloro-2,2-bis(9H-fluoren-1-yl)ethenyl]-9H-fluorene
CID 87814844
9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate
CID 150920620
2-(9H-fluoren-1-yl)hex-2-enoic acid
CID 150307642

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate?
The IUPAC name of 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate (CID 172842462) is 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate.
What is the SMILES notation for 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate?
The canonical SMILES for 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate is C=C(C)C(=O)c1cccc2c1Cc1ccccc1-2.O.
What is the InChIKey of 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate?
The InChIKey is CIOVCDPTOMXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O.H2O/c1-11(2)17(18)15-9-5-8-14-13-7-4-3-6-12(13)10-16(14)15;/h3-9H,1,10H2,2H3;1H2.
What are the key properties of 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate?
1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate has a molecular weight of 252.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate is sourced from PubChem (CID 172842462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).