methyl 6-methylidene-3-phenyladamantane-1-carboxylate

C19H22O2 — CID 162754718

IUPACmethyl 6-methylidene-3-phenyladamantane-1-carboxylate
SMILESC=C1C2CC3(C(=O)OC)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C19H22O2/c1-13-14-8-18(16-6-4-3-5-7-16)9-15(13)11-19(10-14,12-18)17(20)21-2/h3-7,14-15H,1,8-12H2,2H3
InChIKeyXEQCBGSRJLUIOT-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.86
Rot. Bonds2

About methyl 6-methylidene-3-phenyladamantane-1-carboxylate

methyl 6-methylidene-3-phenyladamantane-1-carboxylate (PubChem CID 162754718) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 6-methylidene-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methylidene-3-phenyladamantane-1-carboxylate
PubChem CID162754718
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Namemethyl 6-methylidene-3-phenyladamantane-1-carboxylate
SMILESC=C1C2CC3(C(=O)OC)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C19H22O2/c1-13-14-8-18(16-6-4-3-5-7-16)9-15(13)11-19(10-14,12-18)17(20)21-2/h3-7,14-15H,1,8-12H2,2H3
InChIKeyXEQCBGSRJLUIOT-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
CID 171762434
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690
6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylic acid
CID 162525958
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408279
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
3-phenyl-6-propylideneadamantane-1-carboxamide
CID 166909043
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
methyl (1S)-1-amino-2,2-diphenylcyclopropane-1-carboxylate
CID 129408452

Frequently Asked Questions

What is the IUPAC name of methyl 6-methylidene-3-phenyladamantane-1-carboxylate?
The IUPAC name of methyl 6-methylidene-3-phenyladamantane-1-carboxylate (CID 162754718) is methyl 6-methylidene-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for methyl 6-methylidene-3-phenyladamantane-1-carboxylate?
The canonical SMILES for methyl 6-methylidene-3-phenyladamantane-1-carboxylate is C=C1C2CC3(C(=O)OC)CC1CC(c1ccccc1)(C2)C3.
What is the InChIKey of methyl 6-methylidene-3-phenyladamantane-1-carboxylate?
The InChIKey is XEQCBGSRJLUIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-13-14-8-18(16-6-4-3-5-7-16)9-15(13)11-19(10-14,12-18)17(20)21-2/h3-7,14-15H,1,8-12H2,2H3.
What are the key properties of methyl 6-methylidene-3-phenyladamantane-1-carboxylate?
methyl 6-methylidene-3-phenyladamantane-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylidene-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 162754718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).