[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene

C13H16O — CID 15816056

IUPAC[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
SMILESC=C[C@@H]1C[C@@H]1COCc1ccccc1
InChIInChI=1S/C13H16O/c1-2-12-8-13(12)10-14-9-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13-/m1/s1
InChIKeyKKKVASNBQMUSPY-CHWSQXEVSA-N
MW188.27 g/mol
LogP3.03
Rot. Bonds5

About [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene

[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene (PubChem CID 15816056) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene.

Molecular Properties

Compound Name[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
PubChem CID15816056
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
SMILESC=C[C@@H]1C[C@@H]1COCc1ccccc1
InChIInChI=1S/C13H16O/c1-2-12-8-13(12)10-14-9-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13-/m1/s1
InChIKeyKKKVASNBQMUSPY-CHWSQXEVSA-N
XLogP3.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-[(E)-2-[(1R,2S)-2-(phenylmethoxymethyl)cyclopropyl]ethenyl]cyclopropyl]methanol
CID 100952584
5-ethenyl-2,3-bis(phenylmethoxymethyl)bicyclo[2.2.1]heptane
CID 75576644
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134930284
(2R,3R)-2-ethenyl-5-methoxy-3-(phenylmethoxymethyl)oxolane
CID 10944791
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
(1S,2S,3R)-3-(phenylmethoxymethyl)-2-prop-2-enylcyclohexan-1-ol
CID 102008593
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene?
The IUPAC name of [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene (CID 15816056) is [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene.
What is the SMILES notation for [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene?
The canonical SMILES for [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene is C=C[C@@H]1C[C@@H]1COCc1ccccc1.
What is the InChIKey of [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene?
The InChIKey is KKKVASNBQMUSPY-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16O/c1-2-12-8-13(12)10-14-9-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13-/m1/s1.
What are the key properties of [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene?
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene has a molecular weight of 188.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene is sourced from PubChem (CID 15816056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).