(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one

C14H22O — CID 19181326

IUPAC(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C14H22O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h4-5,11-13H,6-9H2,1-3H3/b5-4+/t11-,12-,13+/m0/s1
InChIKeyPMWMFQBVQIZNOD-MFAXVDPOSA-N
MW206.33 g/mol
LogP3.59
Rot. Bonds3

About (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one

(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one (PubChem CID 19181326) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one
PubChem CID19181326
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C14H22O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h4-5,11-13H,6-9H2,1-3H3/b5-4+/t11-,12-,13+/m0/s1
InChIKeyPMWMFQBVQIZNOD-MFAXVDPOSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one (CID 19181326) is (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one is CC(=O)/C=C/C[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C.
What is the InChIKey of (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one?
The InChIKey is PMWMFQBVQIZNOD-MFAXVDPOSA-N. The full InChI is InChI=1S/C14H22O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h4-5,11-13H,6-9H2,1-3H3/b5-4+/t11-,12-,13+/m0/s1.
What are the key properties of (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one?
(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one is sourced from PubChem (CID 19181326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).