(3S,4R)-3,4-dimethyl-7-phenylcycloheptene

C15H20 — CID 161261867

IUPAC(3S,4R)-3,4-dimethyl-7-phenylcycloheptene
SMILESC[C@@H]1C=CC(c2ccccc2)CC[C@H]1C
InChIInChI=1S/C15H20/c1-12-8-10-15(11-9-13(12)2)14-6-4-3-5-7-14/h3-8,10,12-13,15H,9,11H2,1-2H3/t12-,13-,15?/m1/s1
InChIKeyBHUOAIHZXRDHRZ-HCYNLOQUSA-N
MW200.33 g/mol
LogP4.39
Rot. Bonds1

About (3S,4R)-3,4-dimethyl-7-phenylcycloheptene

(3S,4R)-3,4-dimethyl-7-phenylcycloheptene (PubChem CID 161261867) has the molecular formula C15H20 and a molecular weight of 200.33 g/mol. Its IUPAC name is (3S,4R)-3,4-dimethyl-7-phenylcycloheptene.

Molecular Properties

Compound Name(3S,4R)-3,4-dimethyl-7-phenylcycloheptene
PubChem CID161261867
Molecular FormulaC15H20
Molecular Weight200.33 g/mol
Exact Mass200.16
IUPAC Name(3S,4R)-3,4-dimethyl-7-phenylcycloheptene
SMILESC[C@@H]1C=CC(c2ccccc2)CC[C@H]1C
InChIInChI=1S/C15H20/c1-12-8-10-15(11-9-13(12)2)14-6-4-3-5-7-14/h3-8,10,12-13,15H,9,11H2,1-2H3/t12-,13-,15?/m1/s1
InChIKeyBHUOAIHZXRDHRZ-HCYNLOQUSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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6,13-dimethyl-7,14-diphenyl-1,8-diazacyclotetradeca-4,11-diene-2,9-dione
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(5-propan-2-ylcyclohexa-2,4-dien-1-yl)benzene
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1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine
CID 57110420
(1R,6S,8R)-8-phenylbicyclo[4.2.1]nona-2,4-dien-7-one
CID 42644034
(2-methylcyclopent-3-en-1-yl)benzene
CID 85085291
(2-methylcyclopentyl)benzene
CID 12600454
(4S)-4,5-dimethyl-2-phenyl-1,3-dioxolane
CID 68508640
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cyclohexyl(phenyl)iodanium
CID 87308360

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dimethyl-7-phenylcycloheptene?
The IUPAC name of (3S,4R)-3,4-dimethyl-7-phenylcycloheptene (CID 161261867) is (3S,4R)-3,4-dimethyl-7-phenylcycloheptene.
What is the SMILES notation for (3S,4R)-3,4-dimethyl-7-phenylcycloheptene?
The canonical SMILES for (3S,4R)-3,4-dimethyl-7-phenylcycloheptene is C[C@@H]1C=CC(c2ccccc2)CC[C@H]1C.
What is the InChIKey of (3S,4R)-3,4-dimethyl-7-phenylcycloheptene?
The InChIKey is BHUOAIHZXRDHRZ-HCYNLOQUSA-N. The full InChI is InChI=1S/C15H20/c1-12-8-10-15(11-9-13(12)2)14-6-4-3-5-7-14/h3-8,10,12-13,15H,9,11H2,1-2H3/t12-,13-,15?/m1/s1.
What are the key properties of (3S,4R)-3,4-dimethyl-7-phenylcycloheptene?
(3S,4R)-3,4-dimethyl-7-phenylcycloheptene has a molecular weight of 200.33 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dimethyl-7-phenylcycloheptene is sourced from PubChem (CID 161261867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).