[(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene

C13H16 — CID 135084317

IUPAC[(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene
SMILESC/C=C1\C[C@]1(C)Cc1ccccc1
InChIInChI=1S/C13H16/c1-3-12-10-13(12,2)9-11-7-5-4-6-8-11/h3-8H,9-10H2,1-2H3/b12-3+/t13-/m0/s1
InChIKeyDNTMUSLGAMJZPQ-QQFGACLNSA-N
MW172.27 g/mol
LogP3.59
Rot. Bonds2

About [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene

[(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene (PubChem CID 135084317) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene.

Molecular Properties

Compound Name[(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene
PubChem CID135084317
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name[(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene
SMILESC/C=C1\C[C@]1(C)Cc1ccccc1
InChIInChI=1S/C13H16/c1-3-12-10-13(12,2)9-11-7-5-4-6-8-11/h3-8H,9-10H2,1-2H3/b12-3+/t13-/m0/s1
InChIKeyDNTMUSLGAMJZPQ-QQFGACLNSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene?
The IUPAC name of [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene (CID 135084317) is [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene.
What is the SMILES notation for [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene?
The canonical SMILES for [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene is C/C=C1\C[C@]1(C)Cc1ccccc1.
What is the InChIKey of [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene?
The InChIKey is DNTMUSLGAMJZPQ-QQFGACLNSA-N. The full InChI is InChI=1S/C13H16/c1-3-12-10-13(12,2)9-11-7-5-4-6-8-11/h3-8H,9-10H2,1-2H3/b12-3+/t13-/m0/s1.
What are the key properties of [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene?
[(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E)-2-ethylidene-1-methylcyclopropyl]methylbenzene is sourced from PubChem (CID 135084317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).