molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one

C16H18O — CID 143109545

IUPACmolecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=CC=CC1[C@H](C)c1ccccc1.[H][H]
InChIInChI=1S/C16H16O.H2/c1-3-16(17)15-11-7-10-14(15)12(2)13-8-5-4-6-9-13;/h3-12,14H,1H2,2H3;1H/t12-,14?;/m1./s1
InChIKeySPRKIACIRDKGBM-UYUUDJTFSA-N
MW226.32 g/mol
LogP3.90
Rot. Bonds4

About molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one

molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one (PubChem CID 143109545) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Namemolecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one
PubChem CID143109545
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Namemolecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=CC=CC1[C@H](C)c1ccccc1.[H][H]
InChIInChI=1S/C16H16O.H2/c1-3-16(17)15-11-7-10-14(15)12(2)13-8-5-4-6-9-13;/h3-12,14H,1H2,2H3;1H/t12-,14?;/m1./s1
InChIKeySPRKIACIRDKGBM-UYUUDJTFSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(1R)-1-phenylethyl]prop-2-enamide
CID 12031722
1-phenylethyl prop-2-enoate
CID 175321764
methanamine;1-phenylprop-2-en-1-one
CID 91395058
(1S)-1-[2-[(R)-dimethylamino(phenyl)methyl]cyclopenta-2,4-dien-1-yl]ethanol
CID 101152941
[(2-ethylcyclopenta-2,4-dien-1-yl)-phenylmethyl]benzene
CID 141345784
ethenyl 1-phenylethyl carbonate
CID 11008749
molecular hydrogen;(2S)-2-phenylpropanamide
CID 143947719
(2S)-2-methyl-3-phenylpent-4-enoic acid
CID 70506498
N,N-bis[hydroxy(phenyl)methyl]prop-2-enamide
CID 67100741
[(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate
CID 144950296
N-methylbenzamide;molecular hydrogen
CID 142972595
ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one?
The IUPAC name of molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one (CID 143109545) is molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one.
What is the SMILES notation for molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one?
The canonical SMILES for molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one is C=CC(=O)C1=CC=CC1[C@H](C)c1ccccc1.[H][H].
What is the InChIKey of molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one?
The InChIKey is SPRKIACIRDKGBM-UYUUDJTFSA-N. The full InChI is InChI=1S/C16H16O.H2/c1-3-16(17)15-11-7-10-14(15)12(2)13-8-5-4-6-9-13;/h3-12,14H,1H2,2H3;1H/t12-,14?;/m1./s1.
What are the key properties of molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one?
molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;1-[5-[(1S)-1-phenylethyl]cyclopenta-1,3-dien-1-yl]prop-2-en-1-one is sourced from PubChem (CID 143109545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).