[(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene

C18H20 — CID 166442212

IUPAC[(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene
SMILESC[C@]1(c2ccccc2)C[C@@H]1C#CC1=CCCCC1
InChIInChI=1S/C18H20/c1-18(16-10-6-3-7-11-16)14-17(18)13-12-15-8-4-2-5-9-15/h3,6-8,10-11,17H,2,4-5,9,14H2,1H3/t17-,18+/m0/s1
InChIKeyVWJGXBDQJBOTBT-ZWKOTPCHSA-N
MW236.36 g/mol
LogP4.47
Rot. Bonds1

About [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene

[(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene (PubChem CID 166442212) has the molecular formula C18H20 and a molecular weight of 236.36 g/mol. Its IUPAC name is [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene.

Molecular Properties

Compound Name[(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene
PubChem CID166442212
Molecular FormulaC18H20
Molecular Weight236.36 g/mol
Exact Mass236.16
IUPAC Name[(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene
SMILESC[C@]1(c2ccccc2)C[C@@H]1C#CC1=CCCCC1
InChIInChI=1S/C18H20/c1-18(16-10-6-3-7-11-16)14-17(18)13-12-15-8-4-2-5-9-15/h3,6-8,10-11,17H,2,4-5,9,14H2,1H3/t17-,18+/m0/s1
InChIKeyVWJGXBDQJBOTBT-ZWKOTPCHSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(2-cyclopenta-1,4-dien-1-ylethynyl)-1-methylcyclopropyl]benzene
CID 138979412
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carbonitrile
CID 6427547
3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one
CID 141303782
2-methyl-2-(4-phenylphenyl)cyclopropane-1-carbonitrile
CID 116841830
(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1,2-dihydronaphthalen-1-ol
CID 101177740
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
CID 11708384
[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanol
CID 15781967
triethyl-[(2-methyl-2-phenylcyclopropyl)methyl]silane
CID 101158426
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene
CID 15500113
1-[2-(cyclohexen-1-yl)ethynyl]cyclohexan-1-ol
CID 10398004
2,3-dimethyl-3-phenylcyclobutan-1-ol
CID 175816648

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene?
The IUPAC name of [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene (CID 166442212) is [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene.
What is the SMILES notation for [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene?
The canonical SMILES for [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene is C[C@]1(c2ccccc2)C[C@@H]1C#CC1=CCCCC1.
What is the InChIKey of [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene?
The InChIKey is VWJGXBDQJBOTBT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H20/c1-18(16-10-6-3-7-11-16)14-17(18)13-12-15-8-4-2-5-9-15/h3,6-8,10-11,17H,2,4-5,9,14H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene?
[(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene has a molecular weight of 236.36 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene is sourced from PubChem (CID 166442212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).