1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one

C19H24O — CID 162827825

IUPAC1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
SMILESC=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)(C2)C1(C)C
InChIInChI=1S/C19H24O/c1-14-16-11-12-19(13-16,18(14,2)3)17(20)10-9-15-7-5-4-6-8-15/h4-8,16H,1,9-13H2,2-3H3/t16-,19+/m0/s1
InChIKeyNARPGYKBWFJVGU-QFBILLFUSA-N
MW268.40 g/mol
LogP4.57
Rot. Bonds4

About 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one

1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one (PubChem CID 162827825) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
PubChem CID162827825
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
SMILESC=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)(C2)C1(C)C
InChIInChI=1S/C19H24O/c1-14-16-11-12-19(13-16,18(14,2)3)17(20)10-9-15-7-5-4-6-8-15/h4-8,16H,1,9-13H2,2-3H3/t16-,19+/m0/s1
InChIKeyNARPGYKBWFJVGU-QFBILLFUSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one (CID 162827825) is 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one is C=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)(C2)C1(C)C.
What is the InChIKey of 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The InChIKey is NARPGYKBWFJVGU-QFBILLFUSA-N. The full InChI is InChI=1S/C19H24O/c1-14-16-11-12-19(13-16,18(14,2)3)17(20)10-9-15-7-5-4-6-8-15/h4-8,16H,1,9-13H2,2-3H3/t16-,19+/m0/s1.
What are the key properties of 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one has a molecular weight of 268.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one is sourced from PubChem (CID 162827825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).